N-benzyl-4-methylaniline;1-bromo-4-methylbenzene;phenylmethanamine

C28H31BrN2 — CID 158372976

IUPACN-benzyl-4-methylaniline;1-bromo-4-methylbenzene;phenylmethanamine
SMILESCc1ccc(Br)cc1.Cc1ccc(NCc2ccccc2)cc1.NCc1ccccc1
InChIInChI=1S/C14H15N.C7H7Br.C7H9N/c1-12-7-9-14(10-8-12)15-11-13-5-3-2-4-6-13;1-6-2-4-7(8)5-3-6;8-6-7-4-2-1-3-5-7/h2-10,15H,11H2,1H3;2-5H,1H3;1-5H,6,8H2
InChIKeyGUVQHHJFOGYPQV-UHFFFAOYSA-N
MW475.47 g/mol
LogP7.51
Rot. Bonds4

About N-benzyl-4-methylaniline;1-bromo-4-methylbenzene;phenylmethanamine

N-benzyl-4-methylaniline;1-bromo-4-methylbenzene;phenylmethanamine (PubChem CID 158372976) has the molecular formula C28H31BrN2 and a molecular weight of 475.47 g/mol. Its IUPAC name is N-benzyl-4-methylaniline;1-bromo-4-methylbenzene;phenylmethanamine.

Molecular Properties

Compound NameN-benzyl-4-methylaniline;1-bromo-4-methylbenzene;phenylmethanamine
PubChem CID158372976
Molecular FormulaC28H31BrN2
Molecular Weight475.47 g/mol
Exact Mass474.17
IUPAC NameN-benzyl-4-methylaniline;1-bromo-4-methylbenzene;phenylmethanamine
SMILESCc1ccc(Br)cc1.Cc1ccc(NCc2ccccc2)cc1.NCc1ccccc1
InChIInChI=1S/C14H15N.C7H7Br.C7H9N/c1-12-7-9-14(10-8-12)15-11-13-5-3-2-4-6-13;1-6-2-4-7(8)5-3-6;8-6-7-4-2-1-3-5-7/h2-10,15H,11H2,1H3;2-5H,1H3;1-5H,6,8H2
InChIKeyGUVQHHJFOGYPQV-UHFFFAOYSA-N
XLogP7.51
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-4-methylaniline;methane;phenylmethanamine;1,4-xylene
CID 157155590
4-methyl-N-[[4-[(4-methylanilino)methyl]phenyl]methyl]aniline
CID 3313778
CID 163931246
CID 163931246
N-[(3-fluorophenyl)methyl]-4-methylaniline
CID 23255338
4-methyl-N-[[4-(2-phenylethoxy)phenyl]methyl]aniline
CID 54797347
N-benzyl-3,5-dibromoaniline
CID 10640949
phenylmethanamine;titanium(2+)
CID 21287655
N-[(3-bromophenyl)methyl]aniline;hydrochloride
CID 69090735
N-benzyl-4-bromo-3,5-dimethylaniline
CID 107572244
N-[(4-iodophenyl)methyl]-4-methylaniline
CID 60674684
6-bromo-N-[(3-methylphenyl)methyl]naphthalen-2-amine
CID 81260326
N-[(3-methoxyphenyl)methyl]-4-methylaniline
CID 23255337

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-methylaniline;1-bromo-4-methylbenzene;phenylmethanamine?
The IUPAC name of N-benzyl-4-methylaniline;1-bromo-4-methylbenzene;phenylmethanamine (CID 158372976) is N-benzyl-4-methylaniline;1-bromo-4-methylbenzene;phenylmethanamine.
What is the SMILES notation for N-benzyl-4-methylaniline;1-bromo-4-methylbenzene;phenylmethanamine?
The canonical SMILES for N-benzyl-4-methylaniline;1-bromo-4-methylbenzene;phenylmethanamine is Cc1ccc(Br)cc1.Cc1ccc(NCc2ccccc2)cc1.NCc1ccccc1.
What is the InChIKey of N-benzyl-4-methylaniline;1-bromo-4-methylbenzene;phenylmethanamine?
The InChIKey is GUVQHHJFOGYPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N.C7H7Br.C7H9N/c1-12-7-9-14(10-8-12)15-11-13-5-3-2-4-6-13;1-6-2-4-7(8)5-3-6;8-6-7-4-2-1-3-5-7/h2-10,15H,11H2,1H3;2-5H,1H3;1-5H,6,8H2.
What are the key properties of N-benzyl-4-methylaniline;1-bromo-4-methylbenzene;phenylmethanamine?
N-benzyl-4-methylaniline;1-bromo-4-methylbenzene;phenylmethanamine has a molecular weight of 475.47 g/mol, XLogP of 7.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methylaniline;1-bromo-4-methylbenzene;phenylmethanamine is sourced from PubChem (CID 158372976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).