1-N-[(4-bromo-3-methylphenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine

C16H19BrN2 — CID 115376211

IUPAC1-N-[(4-bromo-3-methylphenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
SMILESCc1cc(CNc2cccc(N(C)C)c2)ccc1Br
InChIInChI=1S/C16H19BrN2/c1-12-9-13(7-8-16(12)17)11-18-14-5-4-6-15(10-14)19(2)3/h4-10,18H,11H2,1-3H3
InChIKeyQTCHDKBTBDYBPG-UHFFFAOYSA-N
MW319.25 g/mol
LogP4.44
Rot. Bonds4

About 1-N-[(4-bromo-3-methylphenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine

1-N-[(4-bromo-3-methylphenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine (PubChem CID 115376211) has the molecular formula C16H19BrN2 and a molecular weight of 319.25 g/mol. Its IUPAC name is 1-N-[(4-bromo-3-methylphenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[(4-bromo-3-methylphenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
PubChem CID115376211
Molecular FormulaC16H19BrN2
Molecular Weight319.25 g/mol
Exact Mass318.07
IUPAC Name1-N-[(4-bromo-3-methylphenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
SMILESCc1cc(CNc2cccc(N(C)C)c2)ccc1Br
InChIInChI=1S/C16H19BrN2/c1-12-9-13(7-8-16(12)17)11-18-14-5-4-6-15(10-14)19(2)3/h4-10,18H,11H2,1-3H3
InChIKeyQTCHDKBTBDYBPG-UHFFFAOYSA-N
XLogP4.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-[(4-bromo-3-methylphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 66472389
1-N-[(3-bromo-4-fluorophenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115376523
1-N-[[4-(dimethylamino)phenyl]methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 82538778
N-[(4-bromo-3-methylphenyl)methyl]aniline
CID 66472770
3-N,3-N-dimethyl-1-N-[(4-methyl-3-nitrophenyl)methyl]benzene-1,3-diamine
CID 115376044
N-[(4-bromo-3-methylphenyl)methyl]naphthalen-2-amine
CID 66475011
1-N-[(5-bromo-3-pyridinyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 113454201
N-[(4-bromo-3-methylphenyl)methyl]-3-pyrrolidin-1-ylaniline
CID 66472010
N-[3-[(4-bromo-3-methylphenyl)methylamino]phenyl]propanamide
CID 66473184
1-N-[(4-bromo-3-methylphenyl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine
CID 66475010
3-N,3-N-dimethyl-1-N-(pyrimidin-5-ylmethyl)benzene-1,3-diamine
CID 115376077
1-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 78913928

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-bromo-3-methylphenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine?
The IUPAC name of 1-N-[(4-bromo-3-methylphenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine (CID 115376211) is 1-N-[(4-bromo-3-methylphenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-[(4-bromo-3-methylphenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine?
The canonical SMILES for 1-N-[(4-bromo-3-methylphenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine is Cc1cc(CNc2cccc(N(C)C)c2)ccc1Br.
What is the InChIKey of 1-N-[(4-bromo-3-methylphenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine?
The InChIKey is QTCHDKBTBDYBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2/c1-12-9-13(7-8-16(12)17)11-18-14-5-4-6-15(10-14)19(2)3/h4-10,18H,11H2,1-3H3.
What are the key properties of 1-N-[(4-bromo-3-methylphenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine?
1-N-[(4-bromo-3-methylphenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine has a molecular weight of 319.25 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-bromo-3-methylphenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine is sourced from PubChem (CID 115376211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).