4-bromo-3,5-dimethyl-N-[(4-propan-2-ylphenyl)methyl]aniline

C18H22BrN — CID 107571843

IUPAC4-bromo-3,5-dimethyl-N-[(4-propan-2-ylphenyl)methyl]aniline
SMILESCc1cc(NCc2ccc(C(C)C)cc2)cc(C)c1Br
InChIInChI=1S/C18H22BrN/c1-12(2)16-7-5-15(6-8-16)11-20-17-9-13(3)18(19)14(4)10-17/h5-10,12,20H,11H2,1-4H3
InChIKeyNDMAADQYQHCMBI-UHFFFAOYSA-N
MW332.29 g/mol
LogP5.80
Rot. Bonds4

About 4-bromo-3,5-dimethyl-N-[(4-propan-2-ylphenyl)methyl]aniline

4-bromo-3,5-dimethyl-N-[(4-propan-2-ylphenyl)methyl]aniline (PubChem CID 107571843) has the molecular formula C18H22BrN and a molecular weight of 332.29 g/mol. Its IUPAC name is 4-bromo-3,5-dimethyl-N-[(4-propan-2-ylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-3,5-dimethyl-N-[(4-propan-2-ylphenyl)methyl]aniline
PubChem CID107571843
Molecular FormulaC18H22BrN
Molecular Weight332.29 g/mol
Exact Mass331.09
IUPAC Name4-bromo-3,5-dimethyl-N-[(4-propan-2-ylphenyl)methyl]aniline
SMILESCc1cc(NCc2ccc(C(C)C)cc2)cc(C)c1Br
InChIInChI=1S/C18H22BrN/c1-12(2)16-7-5-15(6-8-16)11-20-17-9-13(3)18(19)14(4)10-17/h5-10,12,20H,11H2,1-4H3
InChIKeyNDMAADQYQHCMBI-UHFFFAOYSA-N
XLogP5.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.29
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-N-[(4-bromophenyl)methyl]-3,5-dimethylaniline
CID 107572070
N-benzyl-4-bromo-3,5-dimethylaniline
CID 107572244
5-methyl-3-N-[(4-propan-2-ylphenyl)methyl]benzene-1,3-diamine
CID 112647602
4-bromo-N-[[4-(methoxymethyl)phenyl]methyl]-3,5-dimethylaniline
CID 107571721
N-[(4-propan-2-ylphenyl)methyl]thiophen-3-amine
CID 66353002
4-bromo-2,6-dichloro-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 63425141
N-[[4-(difluoromethyl)phenyl]methyl]-3,5-dimethylaniline
CID 115523457
2,6-dibromo-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 107597110
N-[(3-bromophenyl)methyl]-4-propan-2-ylaniline
CID 29276780
2-[4-[(3,5-dimethylanilino)methyl]phenyl]propanoic acid
CID 103235711
5-bromo-4-[(4-propan-2-ylphenyl)methylamino]-1H-pyrimidin-6-one
CID 136975161
1-[2-amino-5-[(4-propan-2-ylphenyl)methylamino]phenyl]ethanone
CID 104612656

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethyl-N-[(4-propan-2-ylphenyl)methyl]aniline?
The IUPAC name of 4-bromo-3,5-dimethyl-N-[(4-propan-2-ylphenyl)methyl]aniline (CID 107571843) is 4-bromo-3,5-dimethyl-N-[(4-propan-2-ylphenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-3,5-dimethyl-N-[(4-propan-2-ylphenyl)methyl]aniline?
The canonical SMILES for 4-bromo-3,5-dimethyl-N-[(4-propan-2-ylphenyl)methyl]aniline is Cc1cc(NCc2ccc(C(C)C)cc2)cc(C)c1Br.
What is the InChIKey of 4-bromo-3,5-dimethyl-N-[(4-propan-2-ylphenyl)methyl]aniline?
The InChIKey is NDMAADQYQHCMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN/c1-12(2)16-7-5-15(6-8-16)11-20-17-9-13(3)18(19)14(4)10-17/h5-10,12,20H,11H2,1-4H3.
What are the key properties of 4-bromo-3,5-dimethyl-N-[(4-propan-2-ylphenyl)methyl]aniline?
4-bromo-3,5-dimethyl-N-[(4-propan-2-ylphenyl)methyl]aniline has a molecular weight of 332.29 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethyl-N-[(4-propan-2-ylphenyl)methyl]aniline is sourced from PubChem (CID 107571843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).