2-bromo-4-chloro-N-[(2-cyclopropylphenyl)methyl]aniline

C16H15BrClN — CID 81263184

IUPAC2-bromo-4-chloro-N-[(2-cyclopropylphenyl)methyl]aniline
SMILESClc1ccc(NCc2ccccc2C2CC2)c(Br)c1
InChIInChI=1S/C16H15BrClN/c17-15-9-13(18)7-8-16(15)19-10-12-3-1-2-4-14(12)11-5-6-11/h1-4,7-9,11,19H,5-6,10H2
InChIKeyIOXKJPUGKBQSBI-UHFFFAOYSA-N
MW336.66 g/mol
LogP5.59
Rot. Bonds4

About 2-bromo-4-chloro-N-[(2-cyclopropylphenyl)methyl]aniline

2-bromo-4-chloro-N-[(2-cyclopropylphenyl)methyl]aniline (PubChem CID 81263184) has the molecular formula C16H15BrClN and a molecular weight of 336.66 g/mol. Its IUPAC name is 2-bromo-4-chloro-N-[(2-cyclopropylphenyl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-4-chloro-N-[(2-cyclopropylphenyl)methyl]aniline
PubChem CID81263184
Molecular FormulaC16H15BrClN
Molecular Weight336.66 g/mol
Exact Mass335.01
IUPAC Name2-bromo-4-chloro-N-[(2-cyclopropylphenyl)methyl]aniline
SMILESClc1ccc(NCc2ccccc2C2CC2)c(Br)c1
InChIInChI=1S/C16H15BrClN/c17-15-9-13(18)7-8-16(15)19-10-12-3-1-2-4-14(12)11-5-6-11/h1-4,7-9,11,19H,5-6,10H2
InChIKeyIOXKJPUGKBQSBI-UHFFFAOYSA-N
XLogP5.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.66
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,4-dichloro-N-[(2-cyclopropylphenyl)methyl]aniline
CID 79979680
4-bromo-N-[(2-cyclopropylphenyl)methyl]-2,5-difluoroaniline
CID 107609725
N-[(2-aminophenyl)methyl]-2-bromo-4-chloroaniline
CID 81262192
2-bromo-N-[(2-cyclopropylphenyl)methyl]-6-fluoroaniline
CID 107598245
[2-[(2-cyclopropylphenyl)methylamino]phenyl]methanol
CID 79979361
N-[(2-cyclopropylphenyl)methyl]-2-ethylaniline
CID 79979547
4-chloro-N-[(2-cyclopropylphenyl)methyl]pyridin-3-amine
CID 83167265
3-chloro-N-[(2-cyclopropylphenyl)methyl]-5-fluoroaniline
CID 107364179
N-[(2-cyclopropylphenyl)methyl]naphthalen-1-amine
CID 79968305
2,6-dichloro-N-[(2-cyclopropylphenyl)methyl]-4-fluoroaniline
CID 83077048
2-[2-[(2-bromo-4-chloroanilino)methyl]phenoxy]acetonitrile
CID 81262587
N-[(2-bromophenyl)methyl]-4-chloro-2-iodoaniline
CID 107631624

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-N-[(2-cyclopropylphenyl)methyl]aniline?
The IUPAC name of 2-bromo-4-chloro-N-[(2-cyclopropylphenyl)methyl]aniline (CID 81263184) is 2-bromo-4-chloro-N-[(2-cyclopropylphenyl)methyl]aniline.
What is the SMILES notation for 2-bromo-4-chloro-N-[(2-cyclopropylphenyl)methyl]aniline?
The canonical SMILES for 2-bromo-4-chloro-N-[(2-cyclopropylphenyl)methyl]aniline is Clc1ccc(NCc2ccccc2C2CC2)c(Br)c1.
What is the InChIKey of 2-bromo-4-chloro-N-[(2-cyclopropylphenyl)methyl]aniline?
The InChIKey is IOXKJPUGKBQSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClN/c17-15-9-13(18)7-8-16(15)19-10-12-3-1-2-4-14(12)11-5-6-11/h1-4,7-9,11,19H,5-6,10H2.
What are the key properties of 2-bromo-4-chloro-N-[(2-cyclopropylphenyl)methyl]aniline?
2-bromo-4-chloro-N-[(2-cyclopropylphenyl)methyl]aniline has a molecular weight of 336.66 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-N-[(2-cyclopropylphenyl)methyl]aniline is sourced from PubChem (CID 81263184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).