N-[(3-bromophenyl)methyl]-4-propan-2-ylaniline

C16H18BrN — CID 29276780

IUPACN-[(3-bromophenyl)methyl]-4-propan-2-ylaniline
SMILESCC(C)c1ccc(NCc2cccc(Br)c2)cc1
InChIInChI=1S/C16H18BrN/c1-12(2)14-6-8-16(9-7-14)18-11-13-4-3-5-15(17)10-13/h3-10,12,18H,11H2,1-2H3
InChIKeyCMKOQOCHLLMAGZ-UHFFFAOYSA-N
MW304.23 g/mol
LogP5.18
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-4-propan-2-ylaniline

N-[(3-bromophenyl)methyl]-4-propan-2-ylaniline (PubChem CID 29276780) has the molecular formula C16H18BrN and a molecular weight of 304.23 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-propan-2-ylaniline.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-4-propan-2-ylaniline
PubChem CID29276780
Molecular FormulaC16H18BrN
Molecular Weight304.23 g/mol
Exact Mass303.06
IUPAC NameN-[(3-bromophenyl)methyl]-4-propan-2-ylaniline
SMILESCC(C)c1ccc(NCc2cccc(Br)c2)cc1
InChIInChI=1S/C16H18BrN/c1-12(2)14-6-8-16(9-7-14)18-11-13-4-3-5-15(17)10-13/h3-10,12,18H,11H2,1-2H3
InChIKeyCMKOQOCHLLMAGZ-UHFFFAOYSA-N
XLogP5.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.23
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-bromophenyl)methyl]aniline;hydrochloride
CID 69090735
N-[(3-bromophenyl)methyl]-4-propan-2-ylbenzamide
CID 60739701
2-[4-[(3-bromophenyl)methylamino]phenyl]-N-methylacetamide
CID 43713933
2-(3-bromophenyl)-1-(4-propan-2-ylphenyl)ethanamine
CID 60819321
(1R)-N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 28645148
4-[(3-bromophenyl)methylamino]benzenecarbothioamide
CID 61410606
2-[3-[(4-propan-2-ylanilino)methyl]phenoxy]acetonitrile
CID 43760546
4-[(3-bromophenyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 43234682
4-[(3-bromophenyl)methylamino]-N,N-dimethylbenzamide
CID 43230444
N-[(6-bromo-2-pyridinyl)methyl]-4-propan-2-ylaniline
CID 112581739
5-[4-[(3-bromophenyl)methylamino]phenyl]-1,2-dihydropyrazol-3-one
CID 43708855
(1S)-N-[(3-bromophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81349778

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-4-propan-2-ylaniline?
The IUPAC name of N-[(3-bromophenyl)methyl]-4-propan-2-ylaniline (CID 29276780) is N-[(3-bromophenyl)methyl]-4-propan-2-ylaniline.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-4-propan-2-ylaniline?
The canonical SMILES for N-[(3-bromophenyl)methyl]-4-propan-2-ylaniline is CC(C)c1ccc(NCc2cccc(Br)c2)cc1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-4-propan-2-ylaniline?
The InChIKey is CMKOQOCHLLMAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN/c1-12(2)14-6-8-16(9-7-14)18-11-13-4-3-5-15(17)10-13/h3-10,12,18H,11H2,1-2H3.
What are the key properties of N-[(3-bromophenyl)methyl]-4-propan-2-ylaniline?
N-[(3-bromophenyl)methyl]-4-propan-2-ylaniline has a molecular weight of 304.23 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-4-propan-2-ylaniline is sourced from PubChem (CID 29276780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).