3-bromo-N-(2-chloro-1-phenylethyl)pyridin-4-amine

C13H12BrClN2 — CID 104779436

IUPAC3-bromo-N-(2-chloro-1-phenylethyl)pyridin-4-amine
SMILESClCC(Nc1ccncc1Br)c1ccccc1
InChIInChI=1S/C13H12BrClN2/c14-11-9-16-7-6-12(11)17-13(8-15)10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H,16,17)
InChIKeySUBPWZVRUYIDHU-UHFFFAOYSA-N
MW311.61 g/mol
LogP4.24
Rot. Bonds4

About 3-bromo-N-(2-chloro-1-phenylethyl)pyridin-4-amine

3-bromo-N-(2-chloro-1-phenylethyl)pyridin-4-amine (PubChem CID 104779436) has the molecular formula C13H12BrClN2 and a molecular weight of 311.61 g/mol. Its IUPAC name is 3-bromo-N-(2-chloro-1-phenylethyl)pyridin-4-amine.

Molecular Properties

Compound Name3-bromo-N-(2-chloro-1-phenylethyl)pyridin-4-amine
PubChem CID104779436
Molecular FormulaC13H12BrClN2
Molecular Weight311.61 g/mol
Exact Mass309.99
IUPAC Name3-bromo-N-(2-chloro-1-phenylethyl)pyridin-4-amine
SMILESClCC(Nc1ccncc1Br)c1ccccc1
InChIInChI=1S/C13H12BrClN2/c14-11-9-16-7-6-12(11)17-13(8-15)10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H,16,17)
InChIKeySUBPWZVRUYIDHU-UHFFFAOYSA-N
XLogP4.24
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.61
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-(2-chloro-1-phenylethyl)pyridin-2-amine
CID 65029432
N-(3-chloro-4-pyridinyl)-1-phenylethane-1,2-diamine
CID 79840947
(2S)-2-(2-bromoanilino)-2-phenylethanol
CID 135041919
3-bromo-N-phenylpyridin-4-amine
CID 10634327
3-bromo-N-(4-chloropentan-2-yl)pyridin-4-amine
CID 104779520
3-bromo-N-(1-thiophen-2-ylbutyl)pyridin-4-amine
CID 104776938
3-bromo-N-(4-chloro-1-methoxybutan-2-yl)pyridin-4-amine
CID 106154086
3-bromo-N-[1-(2-methylphenyl)ethyl]pyridin-4-amine
CID 104776934
2-bromo-N-(3,3-dimethyl-1-phenylbutyl)aniline
CID 43762679
N-(2-chloro-1-phenylethyl)-4-methylpyrimidin-2-amine
CID 65029267
3-[(3-bromo-4-pyridinyl)amino]butan-1-ol
CID 104777212
4-chloro-N-(1-phenylhexyl)pyridin-3-amine
CID 83166461

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-chloro-1-phenylethyl)pyridin-4-amine?
The IUPAC name of 3-bromo-N-(2-chloro-1-phenylethyl)pyridin-4-amine (CID 104779436) is 3-bromo-N-(2-chloro-1-phenylethyl)pyridin-4-amine.
What is the SMILES notation for 3-bromo-N-(2-chloro-1-phenylethyl)pyridin-4-amine?
The canonical SMILES for 3-bromo-N-(2-chloro-1-phenylethyl)pyridin-4-amine is ClCC(Nc1ccncc1Br)c1ccccc1.
What is the InChIKey of 3-bromo-N-(2-chloro-1-phenylethyl)pyridin-4-amine?
The InChIKey is SUBPWZVRUYIDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2/c14-11-9-16-7-6-12(11)17-13(8-15)10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H,16,17).
What are the key properties of 3-bromo-N-(2-chloro-1-phenylethyl)pyridin-4-amine?
3-bromo-N-(2-chloro-1-phenylethyl)pyridin-4-amine has a molecular weight of 311.61 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-chloro-1-phenylethyl)pyridin-4-amine is sourced from PubChem (CID 104779436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).