4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-bromophenyl)methyl]-2,6-di(propan-2-yl)aniline

C31H41BrN2 — CID 68747983

IUPAC4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-bromophenyl)methyl]-2,6-di(propan-2-yl)aniline
SMILESCC(C)c1cc(C(c2ccc(Br)cc2)c2cc(C(C)C)c(N)c(C(C)C)c2)cc(C(C)C)c1N
InChIInChI=1S/C31H41BrN2/c1-17(2)25-13-22(14-26(18(3)4)30(25)33)29(21-9-11-24(32)12-10-21)23-15-27(19(5)6)31(34)28(16-23)20(7)8/h9-20,29H,33-34H2,1-8H3
InChIKeyXCAARHOJIKJLNU-UHFFFAOYSA-N
MW521.59 g/mol
LogP9.29
Rot. Bonds7

About 4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-bromophenyl)methyl]-2,6-di(propan-2-yl)aniline

4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-bromophenyl)methyl]-2,6-di(propan-2-yl)aniline (PubChem CID 68747983) has the molecular formula C31H41BrN2 and a molecular weight of 521.59 g/mol. Its IUPAC name is 4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-bromophenyl)methyl]-2,6-di(propan-2-yl)aniline.

Molecular Properties

Compound Name4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-bromophenyl)methyl]-2,6-di(propan-2-yl)aniline
PubChem CID68747983
Molecular FormulaC31H41BrN2
Molecular Weight521.59 g/mol
Exact Mass520.25
IUPAC Name4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-bromophenyl)methyl]-2,6-di(propan-2-yl)aniline
SMILESCC(C)c1cc(C(c2ccc(Br)cc2)c2cc(C(C)C)c(N)c(C(C)C)c2)cc(C(C)C)c1N
InChIInChI=1S/C31H41BrN2/c1-17(2)25-13-22(14-26(18(3)4)30(25)33)29(21-9-11-24(32)12-10-21)23-15-27(19(5)6)31(34)28(16-23)20(7)8/h9-20,29H,33-34H2,1-8H3
InChIKeyXCAARHOJIKJLNU-UHFFFAOYSA-N
XLogP9.29
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 59.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl)-[2,4-di(propan-2-yl)phenyl]methanamine
CID 43110162
2-[4-amino-3,5-di(propan-2-yl)phenyl]propane-1,3-diol
CID 151143886
(1S)-1-(4-bromophenyl)ethanamine;hydrochloride
CID 53484870
4-[1-[4-amino-3,5-di(propan-2-yl)phenyl]propyl]-2,6-di(propan-2-yl)aniline
CID 70421287
4-butan-2-yl-2,6-di(propan-2-yl)aniline
CID 58701369
1-bromo-4-[(4-bromophenyl)-phenylmethyl]benzene
CID 5083697
(4-bromophenyl)methanediamine
CID 68740698
(2,4-dibromophenyl)-(4-propan-2-ylphenyl)methanamine
CID 107945742
bis(4-bromophenyl)-[2,4,6-tri(propan-2-yl)phenyl]borane
CID 101493330
4-chloro-2,6-di(propan-2-yl)aniline
CID 10889198
4-amino-3,5-di(propan-2-yl)benzonitrile;4-bromo-3,5-di(propan-2-yl)benzonitrile
CID 163443828
1-(4-bromophenyl)-1-fluoropropan-2-amine
CID 105490420

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-bromophenyl)methyl]-2,6-di(propan-2-yl)aniline?
The IUPAC name of 4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-bromophenyl)methyl]-2,6-di(propan-2-yl)aniline (CID 68747983) is 4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-bromophenyl)methyl]-2,6-di(propan-2-yl)aniline.
What is the SMILES notation for 4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-bromophenyl)methyl]-2,6-di(propan-2-yl)aniline?
The canonical SMILES for 4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-bromophenyl)methyl]-2,6-di(propan-2-yl)aniline is CC(C)c1cc(C(c2ccc(Br)cc2)c2cc(C(C)C)c(N)c(C(C)C)c2)cc(C(C)C)c1N.
What is the InChIKey of 4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-bromophenyl)methyl]-2,6-di(propan-2-yl)aniline?
The InChIKey is XCAARHOJIKJLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41BrN2/c1-17(2)25-13-22(14-26(18(3)4)30(25)33)29(21-9-11-24(32)12-10-21)23-15-27(19(5)6)31(34)28(16-23)20(7)8/h9-20,29H,33-34H2,1-8H3.
What are the key properties of 4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-bromophenyl)methyl]-2,6-di(propan-2-yl)aniline?
4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-bromophenyl)methyl]-2,6-di(propan-2-yl)aniline has a molecular weight of 521.59 g/mol, XLogP of 9.29, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-bromophenyl)methyl]-2,6-di(propan-2-yl)aniline is sourced from PubChem (CID 68747983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).