3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-methylaniline

C17H18BrN — CID 107629796

IUPAC3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-methylaniline
SMILESCc1c(Br)cccc1NCc1ccc(C2CC2)cc1
InChIInChI=1S/C17H18BrN/c1-12-16(18)3-2-4-17(12)19-11-13-5-7-14(8-6-13)15-9-10-15/h2-8,15,19H,9-11H2,1H3
InChIKeyLNZOOQHZHDUDMK-UHFFFAOYSA-N
MW316.24 g/mol
LogP5.25
Rot. Bonds4

About 3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-methylaniline

3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-methylaniline (PubChem CID 107629796) has the molecular formula C17H18BrN and a molecular weight of 316.24 g/mol. Its IUPAC name is 3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-methylaniline.

Molecular Properties

Compound Name3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-methylaniline
PubChem CID107629796
Molecular FormulaC17H18BrN
Molecular Weight316.24 g/mol
Exact Mass315.06
IUPAC Name3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-methylaniline
SMILESCc1c(Br)cccc1NCc1ccc(C2CC2)cc1
InChIInChI=1S/C17H18BrN/c1-12-16(18)3-2-4-17(12)19-11-13-5-7-14(8-6-13)15-9-10-15/h2-8,15,19H,9-11H2,1H3
InChIKeyLNZOOQHZHDUDMK-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.24
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-(methoxymethyl)aniline
CID 79969747
3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-2-methylaniline
CID 107630152
3-bromo-2-methyl-N-[(4-trimethylsilylphenyl)methyl]aniline
CID 107633546
3-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline
CID 107630050
3-bromo-N-[(3-bromophenyl)methyl]-2-methylaniline
CID 107630044
3-[(4-cyclopropylphenyl)methylamino]-2,6-dimethylphenol
CID 79978851
2,4-dibromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline
CID 103411352
2,4-dibromo-N-[(4-cyclopropylphenyl)methyl]aniline
CID 79979427
4-[(3-bromo-2-methylanilino)methyl]-2,6-dimethylphenol
CID 107629630
3-bromo-N-[(3,4-dimethoxyphenyl)methyl]-2-methylaniline
CID 103818313
2-bromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline
CID 79984094
N-[(4-cyclopropylphenyl)methyl]-2,4-dimethylaniline
CID 79978662

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-methylaniline?
The IUPAC name of 3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-methylaniline (CID 107629796) is 3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-methylaniline.
What is the SMILES notation for 3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-methylaniline?
The canonical SMILES for 3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-methylaniline is Cc1c(Br)cccc1NCc1ccc(C2CC2)cc1.
What is the InChIKey of 3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-methylaniline?
The InChIKey is LNZOOQHZHDUDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN/c1-12-16(18)3-2-4-17(12)19-11-13-5-7-14(8-6-13)15-9-10-15/h2-8,15,19H,9-11H2,1H3.
What are the key properties of 3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-methylaniline?
3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-methylaniline has a molecular weight of 316.24 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-methylaniline is sourced from PubChem (CID 107629796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).