2-bromo-6-chlorophenanthridine;2-bromo-N-[(4-methoxyphenyl)methyl]phenanthridin-6-amine;(4-methoxyphenyl)methanamine

C42H35Br2ClN4O2 — CID 161460364

IUPAC2-bromo-6-chlorophenanthridine;2-bromo-N-[(4-methoxyphenyl)methyl]phenanthridin-6-amine;(4-methoxyphenyl)methanamine
SMILESCOc1ccc(CN)cc1.COc1ccc(CNc2nc3ccc(Br)cc3c3ccccc23)cc1.Clc1nc2ccc(Br)cc2c2ccccc12
InChIInChI=1S/C21H17BrN2O.C13H7BrClN.C8H11NO/c1-25-16-9-6-14(7-10-16)13-23-21-18-5-3-2-4-17(18)19-12-15(22)8-11-20(19)24-21;14-8-5-6-12-11(7-8)9-3-1-2-4-10(9)13(15)16-12;1-10-8-4-2-7(6-9)3-5-8/h2-12H,13H2,1H3,(H,23,24);1-7H;2-5H,6,9H2,1H3
InChIKeyWBSGKAWVLVFXCH-UHFFFAOYSA-N
MW823.03 g/mol
LogP11.73
Rot. Bonds6

About 2-bromo-6-chlorophenanthridine;2-bromo-N-[(4-methoxyphenyl)methyl]phenanthridin-6-amine;(4-methoxyphenyl)methanamine

2-bromo-6-chlorophenanthridine;2-bromo-N-[(4-methoxyphenyl)methyl]phenanthridin-6-amine;(4-methoxyphenyl)methanamine (PubChem CID 161460364) has the molecular formula C42H35Br2ClN4O2 and a molecular weight of 823.03 g/mol. Its IUPAC name is 2-bromo-6-chlorophenanthridine;2-bromo-N-[(4-methoxyphenyl)methyl]phenanthridin-6-amine;(4-methoxyphenyl)methanamine.

Molecular Properties

Compound Name2-bromo-6-chlorophenanthridine;2-bromo-N-[(4-methoxyphenyl)methyl]phenanthridin-6-amine;(4-methoxyphenyl)methanamine
PubChem CID161460364
Molecular FormulaC42H35Br2ClN4O2
Molecular Weight823.03 g/mol
Exact Mass820.08
IUPAC Name2-bromo-6-chlorophenanthridine;2-bromo-N-[(4-methoxyphenyl)methyl]phenanthridin-6-amine;(4-methoxyphenyl)methanamine
SMILESCOc1ccc(CN)cc1.COc1ccc(CNc2nc3ccc(Br)cc3c3ccccc23)cc1.Clc1nc2ccc(Br)cc2c2ccccc12
InChIInChI=1S/C21H17BrN2O.C13H7BrClN.C8H11NO/c1-25-16-9-6-14(7-10-16)13-23-21-18-5-3-2-4-17(18)19-12-15(22)8-11-20(19)24-21;14-8-5-6-12-11(7-8)9-3-1-2-4-10(9)13(15)16-12;1-10-8-4-2-7(6-9)3-5-8/h2-12H,13H2,1H3,(H,23,24);1-7H;2-5H,6,9H2,1H3
InChIKeyWBSGKAWVLVFXCH-UHFFFAOYSA-N
XLogP11.73
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.03
LogP ≤ 511.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-6-fluoro-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine
CID 68516812
ethyl 2-(benzylamino)-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate
CID 158248552
3-bromo-6-chloro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine
CID 66800577
2-benzyl-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine
CID 69221588
N-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]hydroxylamine
CID 71417770
4-bromo-2-chloro-N-[(4-methoxyphenyl)methyl]aniline
CID 43347330
N-[(4-methoxyphenyl)methyl]-2-(2H-tetrazol-5-yl)quinazolin-4-amine
CID 68518029
2-N-(4-methoxyphenyl)-4-N-[(4-methoxyphenyl)methyl]quinazoline-2,4-diamine
CID 71690865
methyl 4-chloro-2-[(4-methoxyphenyl)methylamino]-3-methylquinoline-6-carboxylate
CID 156831006
N-benzyl-2-(4-methoxyphenyl)quinazolin-4-amine
CID 949742
3-benzyl-6-bromo-4-chloro-2-methoxyquinoline
CID 59766854
2-N,4-N-dibenzyl-7-methoxyquinazoline-2,4-diamine
CID 46850885

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chlorophenanthridine;2-bromo-N-[(4-methoxyphenyl)methyl]phenanthridin-6-amine;(4-methoxyphenyl)methanamine?
The IUPAC name of 2-bromo-6-chlorophenanthridine;2-bromo-N-[(4-methoxyphenyl)methyl]phenanthridin-6-amine;(4-methoxyphenyl)methanamine (CID 161460364) is 2-bromo-6-chlorophenanthridine;2-bromo-N-[(4-methoxyphenyl)methyl]phenanthridin-6-amine;(4-methoxyphenyl)methanamine.
What is the SMILES notation for 2-bromo-6-chlorophenanthridine;2-bromo-N-[(4-methoxyphenyl)methyl]phenanthridin-6-amine;(4-methoxyphenyl)methanamine?
The canonical SMILES for 2-bromo-6-chlorophenanthridine;2-bromo-N-[(4-methoxyphenyl)methyl]phenanthridin-6-amine;(4-methoxyphenyl)methanamine is COc1ccc(CN)cc1.COc1ccc(CNc2nc3ccc(Br)cc3c3ccccc23)cc1.Clc1nc2ccc(Br)cc2c2ccccc12.
What is the InChIKey of 2-bromo-6-chlorophenanthridine;2-bromo-N-[(4-methoxyphenyl)methyl]phenanthridin-6-amine;(4-methoxyphenyl)methanamine?
The InChIKey is WBSGKAWVLVFXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O.C13H7BrClN.C8H11NO/c1-25-16-9-6-14(7-10-16)13-23-21-18-5-3-2-4-17(18)19-12-15(22)8-11-20(19)24-21;14-8-5-6-12-11(7-8)9-3-1-2-4-10(9)13(15)16-12;1-10-8-4-2-7(6-9)3-5-8/h2-12H,13H2,1H3,(H,23,24);1-7H;2-5H,6,9H2,1H3.
What are the key properties of 2-bromo-6-chlorophenanthridine;2-bromo-N-[(4-methoxyphenyl)methyl]phenanthridin-6-amine;(4-methoxyphenyl)methanamine?
2-bromo-6-chlorophenanthridine;2-bromo-N-[(4-methoxyphenyl)methyl]phenanthridin-6-amine;(4-methoxyphenyl)methanamine has a molecular weight of 823.03 g/mol, XLogP of 11.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chlorophenanthridine;2-bromo-N-[(4-methoxyphenyl)methyl]phenanthridin-6-amine;(4-methoxyphenyl)methanamine is sourced from PubChem (CID 161460364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).