3-bromoaniline;N-(3-bromophenyl)-2-methylquinolin-4-amine;N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]-2-methylquinolin-4-amine;(3-formylphenyl)boronic acid;3-[3-[(2-methylquinolin-4-yl)amino]phenyl]benzaldehyde;1,2,3,4-tetrahydroisoquinoline

C93H84BBr2N9O4 — CID 159208677

IUPAC3-bromoaniline;N-(3-bromophenyl)-2-methylquinolin-4-amine;N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]-2-methylquinolin-4-amine;(3-formylphenyl)boronic acid;3-[3-[(2-methylquinolin-4-yl)amino]phenyl]benzaldehyde;1,2,3,4-tetrahydroisoquinoline
SMILESCc1cc(Nc2cccc(-c3cccc(C=O)c3)c2)c2ccccc2n1.Cc1cc(Nc2cccc(-c3cccc(CN4CCc5ccccc5C4)c3)c2)c2ccccc2n1.Cc1cc(Nc2cccc(Br)c2)c2ccccc2n1.Nc1cccc(Br)c1.O=Cc1cccc(B(O)O)c1.c1ccc2c(c1)CCNC2
InChIInChI=1S/C32H29N3.C23H18N2O.C16H13BrN2.C9H11N.C7H7BO3.C6H6BrN/c1-23-18-32(30-14-4-5-15-31(30)33-23)34-29-13-7-12-27(20-29)26-11-6-8-24(19-26)21-35-17-16-25-9-2-3-10-28(25)22-35;1-16-12-23(21-10-2-3-11-22(21)24-16)25-20-9-5-8-19(14-20)18-7-4-6-17(13-18)15-26;1-11-9-16(14-7-2-3-8-15(14)18-11)19-13-6-4-5-12(17)10-13;1-2-4-9-7-10-6-5-8(9)3-1;9-5-6-2-1-3-7(4-6)8(10)11;7-5-2-1-3-6(8)4-5/h2-15,18-20H,16-17,21-22H2,1H3,(H,33,34);2-15H,1H3,(H,24,25);2-10H,1H3,(H,18,19);1-4,10H,5-7H2;1-5,10-11H;1-4H,8H2
InChIKeyKQFCIZQAZFCFIL-UHFFFAOYSA-N
MW1562.37 g/mol
LogP20.87
Rot. Bonds13

About 3-bromoaniline;N-(3-bromophenyl)-2-methylquinolin-4-amine;N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]-2-methylquinolin-4-amine;(3-formylphenyl)boronic acid;3-[3-[(2-methylquinolin-4-yl)amino]phenyl]benzaldehyde;1,2,3,4-tetrahydroisoquinoline

3-bromoaniline;N-(3-bromophenyl)-2-methylquinolin-4-amine;N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]-2-methylquinolin-4-amine;(3-formylphenyl)boronic acid;3-[3-[(2-methylquinolin-4-yl)amino]phenyl]benzaldehyde;1,2,3,4-tetrahydroisoquinoline (PubChem CID 159208677) has the molecular formula C93H84BBr2N9O4 and a molecular weight of 1562.37 g/mol. Its IUPAC name is 3-bromoaniline;N-(3-bromophenyl)-2-methylquinolin-4-amine;N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]-2-methylquinolin-4-amine;(3-formylphenyl)boronic acid;3-[3-[(2-methylquinolin-4-yl)amino]phenyl]benzaldehyde;1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name3-bromoaniline;N-(3-bromophenyl)-2-methylquinolin-4-amine;N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]-2-methylquinolin-4-amine;(3-formylphenyl)boronic acid;3-[3-[(2-methylquinolin-4-yl)amino]phenyl]benzaldehyde;1,2,3,4-tetrahydroisoquinoline
PubChem CID159208677
Molecular FormulaC93H84BBr2N9O4
Molecular Weight1562.37 g/mol
Exact Mass1559.51
IUPAC Name3-bromoaniline;N-(3-bromophenyl)-2-methylquinolin-4-amine;N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]-2-methylquinolin-4-amine;(3-formylphenyl)boronic acid;3-[3-[(2-methylquinolin-4-yl)amino]phenyl]benzaldehyde;1,2,3,4-tetrahydroisoquinoline
SMILESCc1cc(Nc2cccc(-c3cccc(C=O)c3)c2)c2ccccc2n1.Cc1cc(Nc2cccc(-c3cccc(CN4CCc5ccccc5C4)c3)c2)c2ccccc2n1.Cc1cc(Nc2cccc(Br)c2)c2ccccc2n1.Nc1cccc(Br)c1.O=Cc1cccc(B(O)O)c1.c1ccc2c(c1)CCNC2
InChIInChI=1S/C32H29N3.C23H18N2O.C16H13BrN2.C9H11N.C7H7BO3.C6H6BrN/c1-23-18-32(30-14-4-5-15-31(30)33-23)34-29-13-7-12-27(20-29)26-11-6-8-24(19-26)21-35-17-16-25-9-2-3-10-28(25)22-35;1-16-12-23(21-10-2-3-11-22(21)24-16)25-20-9-5-8-19(14-20)18-7-4-6-17(13-18)15-26;1-11-9-16(14-7-2-3-8-15(14)18-11)19-13-6-4-5-12(17)10-13;1-2-4-9-7-10-6-5-8(9)3-1;9-5-6-2-1-3-7(4-6)8(10)11;7-5-2-1-3-6(8)4-5/h2-15,18-20H,16-17,21-22H2,1H3,(H,33,34);2-15H,1H3,(H,24,25);2-10H,1H3,(H,18,19);1-4,10H,5-7H2;1-5,10-11H;1-4H,8H2
InChIKeyKQFCIZQAZFCFIL-UHFFFAOYSA-N
XLogP20.87
TPSA190.65 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001562.37
LogP ≤ 520.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-bromoaniline;N-(3-bromophenyl)-2-methylquinolin-4-amine;N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]-2-methylquinolin-4-amine;(3-formylphenyl)boronic acid;3-[3-[(2-methylquinolin-4-yl)amino]phenyl]benzaldehyde;1,2,3,4-tetrahydroisoquinoline with MolForge

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Related Compounds

2-Amino-5-bromobenzaldehyde;6-bromo-2-[3,5-di(quinolin-4-yl)phenyl]quinoline;1-(3,5-dibromophenyl)ethanone;1-[3,5-di(quinolin-4-yl)phenyl]ethanone;2-(3-pyridin-3-ylphenyl)-6-[2-(3-quinolin-4-yl-5-quinolin-5-ylphenyl)quinolin-6-yl]quinoline;quinolin-4-ylboronic acid
CID 159016566
N-(3-bromophenyl)-2-methylquinolin-4-amine;N-[3-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]-2-methylquinolin-4-amine;(2-formylphenyl)boronic acid;2-[3-[(2-methylquinolin-4-yl)amino]phenyl]benzaldehyde
CID 161326429
7-bromo-2-naphthalen-2-ylquinoline;4-bromo-N-[2-(2-naphthalen-2-ylquinolin-7-yl)phenyl]benzamide;5-(4-bromophenyl)-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline;1-naphthalen-2-ylethanone;2-(2-naphthalen-2-ylquinolin-7-yl)aniline;3-naphthalen-2-yl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[i][1,9]phenanthroline;2-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 164977506
5-(4-bromophenyl)-3-phenylbenzo[i][1,9]phenanthroline;7-bromo-2-phenylquinoline;4-bromo-N-[2-(2-phenylquinolin-7-yl)phenyl]benzamide;1-phenylethanone;2-(2-phenylquinolin-7-yl)aniline;3-phenyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[i][1,9]phenanthroline;2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 165048993

Frequently Asked Questions

What is the IUPAC name of 3-bromoaniline;N-(3-bromophenyl)-2-methylquinolin-4-amine;N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]-2-methylquinolin-4-amine;(3-formylphenyl)boronic acid;3-[3-[(2-methylquinolin-4-yl)amino]phenyl]benzaldehyde;1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 3-bromoaniline;N-(3-bromophenyl)-2-methylquinolin-4-amine;N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]-2-methylquinolin-4-amine;(3-formylphenyl)boronic acid;3-[3-[(2-methylquinolin-4-yl)amino]phenyl]benzaldehyde;1,2,3,4-tetrahydroisoquinoline (CID 159208677) is 3-bromoaniline;N-(3-bromophenyl)-2-methylquinolin-4-amine;N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]-2-methylquinolin-4-amine;(3-formylphenyl)boronic acid;3-[3-[(2-methylquinolin-4-yl)amino]phenyl]benzaldehyde;1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 3-bromoaniline;N-(3-bromophenyl)-2-methylquinolin-4-amine;N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]-2-methylquinolin-4-amine;(3-formylphenyl)boronic acid;3-[3-[(2-methylquinolin-4-yl)amino]phenyl]benzaldehyde;1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 3-bromoaniline;N-(3-bromophenyl)-2-methylquinolin-4-amine;N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]-2-methylquinolin-4-amine;(3-formylphenyl)boronic acid;3-[3-[(2-methylquinolin-4-yl)amino]phenyl]benzaldehyde;1,2,3,4-tetrahydroisoquinoline is Cc1cc(Nc2cccc(-c3cccc(C=O)c3)c2)c2ccccc2n1.Cc1cc(Nc2cccc(-c3cccc(CN4CCc5ccccc5C4)c3)c2)c2ccccc2n1.Cc1cc(Nc2cccc(Br)c2)c2ccccc2n1.Nc1cccc(Br)c1.O=Cc1cccc(B(O)O)c1.c1ccc2c(c1)CCNC2.
What is the InChIKey of 3-bromoaniline;N-(3-bromophenyl)-2-methylquinolin-4-amine;N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]-2-methylquinolin-4-amine;(3-formylphenyl)boronic acid;3-[3-[(2-methylquinolin-4-yl)amino]phenyl]benzaldehyde;1,2,3,4-tetrahydroisoquinoline?
The InChIKey is KQFCIZQAZFCFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3.C23H18N2O.C16H13BrN2.C9H11N.C7H7BO3.C6H6BrN/c1-23-18-32(30-14-4-5-15-31(30)33-23)34-29-13-7-12-27(20-29)26-11-6-8-24(19-26)21-35-17-16-25-9-2-3-10-28(25)22-35;1-16-12-23(21-10-2-3-11-22(21)24-16)25-20-9-5-8-19(14-20)18-7-4-6-17(13-18)15-26;1-11-9-16(14-7-2-3-8-15(14)18-11)19-13-6-4-5-12(17)10-13;1-2-4-9-7-10-6-5-8(9)3-1;9-5-6-2-1-3-7(4-6)8(10)11;7-5-2-1-3-6(8)4-5/h2-15,18-20H,16-17,21-22H2,1H3,(H,33,34);2-15H,1H3,(H,24,25);2-10H,1H3,(H,18,19);1-4,10H,5-7H2;1-5,10-11H;1-4H,8H2.
What are the key properties of 3-bromoaniline;N-(3-bromophenyl)-2-methylquinolin-4-amine;N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]-2-methylquinolin-4-amine;(3-formylphenyl)boronic acid;3-[3-[(2-methylquinolin-4-yl)amino]phenyl]benzaldehyde;1,2,3,4-tetrahydroisoquinoline?
3-bromoaniline;N-(3-bromophenyl)-2-methylquinolin-4-amine;N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]-2-methylquinolin-4-amine;(3-formylphenyl)boronic acid;3-[3-[(2-methylquinolin-4-yl)amino]phenyl]benzaldehyde;1,2,3,4-tetrahydroisoquinoline has a molecular weight of 1562.37 g/mol, XLogP of 20.87, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoaniline;N-(3-bromophenyl)-2-methylquinolin-4-amine;N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]-2-methylquinolin-4-amine;(3-formylphenyl)boronic acid;3-[3-[(2-methylquinolin-4-yl)amino]phenyl]benzaldehyde;1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 159208677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).