3-bromo-N-[1-(3-chlorophenyl)ethyl]aniline

C14H13BrClN — CID 43100997

IUPAC3-bromo-N-[1-(3-chlorophenyl)ethyl]aniline
SMILESCC(Nc1cccc(Br)c1)c1cccc(Cl)c1
InChIInChI=1S/C14H13BrClN/c1-10(11-4-2-6-13(16)8-11)17-14-7-3-5-12(15)9-14/h2-10,17H,1H3
InChIKeyMMIABTKYZCYDHQ-UHFFFAOYSA-N
MW310.62 g/mol
LogP5.28
Rot. Bonds3

About 3-bromo-N-[1-(3-chlorophenyl)ethyl]aniline

3-bromo-N-[1-(3-chlorophenyl)ethyl]aniline (PubChem CID 43100997) has the molecular formula C14H13BrClN and a molecular weight of 310.62 g/mol. Its IUPAC name is 3-bromo-N-[1-(3-chlorophenyl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[1-(3-chlorophenyl)ethyl]aniline
PubChem CID43100997
Molecular FormulaC14H13BrClN
Molecular Weight310.62 g/mol
Exact Mass308.99
IUPAC Name3-bromo-N-[1-(3-chlorophenyl)ethyl]aniline
SMILESCC(Nc1cccc(Br)c1)c1cccc(Cl)c1
InChIInChI=1S/C14H13BrClN/c1-10(11-4-2-6-13(16)8-11)17-14-7-3-5-12(15)9-14/h2-10,17H,1H3
InChIKeyMMIABTKYZCYDHQ-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.62
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride
CID 172882994
N-[1-(3-chlorophenyl)ethyl]-3-fluoroaniline
CID 43104012
N-[1-(3-bromophenyl)ethyl]-3-propan-2-ylaniline
CID 43100615
4-bromo-N-[1-(3-chlorophenyl)ethyl]-3-methylaniline
CID 43105622
3,5-dichloro-N-[1-(3-chlorophenyl)ethyl]aniline
CID 43106074
3-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline
CID 83069843
[3-[1-(3-chlorophenyl)ethylamino]phenyl]methanol
CID 43715072
N-[1-(3-chlorophenyl)ethyl]-4-propan-2-ylaniline
CID 43101592
N-[1-(3-chlorophenyl)ethyl]-3,5-difluoroaniline
CID 43094786
3-[1-(3-chlorophenyl)ethylamino]-N-methylbenzenesulfonamide
CID 43688525
N-[1-(3-bromophenyl)propyl]-3-chloroaniline
CID 43762074
2-(3-bromophenyl)-2-(3-chloroanilino)ethanol
CID 61050345

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(3-chlorophenyl)ethyl]aniline?
The IUPAC name of 3-bromo-N-[1-(3-chlorophenyl)ethyl]aniline (CID 43100997) is 3-bromo-N-[1-(3-chlorophenyl)ethyl]aniline.
What is the SMILES notation for 3-bromo-N-[1-(3-chlorophenyl)ethyl]aniline?
The canonical SMILES for 3-bromo-N-[1-(3-chlorophenyl)ethyl]aniline is CC(Nc1cccc(Br)c1)c1cccc(Cl)c1.
What is the InChIKey of 3-bromo-N-[1-(3-chlorophenyl)ethyl]aniline?
The InChIKey is MMIABTKYZCYDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClN/c1-10(11-4-2-6-13(16)8-11)17-14-7-3-5-12(15)9-14/h2-10,17H,1H3.
What are the key properties of 3-bromo-N-[1-(3-chlorophenyl)ethyl]aniline?
3-bromo-N-[1-(3-chlorophenyl)ethyl]aniline has a molecular weight of 310.62 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(3-chlorophenyl)ethyl]aniline is sourced from PubChem (CID 43100997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).