3-(4-chlorophenyl)prop-2-yn-1-amine;hydrochloride

C9H9Cl2N — CID 155294566

IUPAC3-(4-chlorophenyl)prop-2-yn-1-amine;hydrochloride
SMILESCl.NCC#Cc1ccc(Cl)cc1
InChIInChI=1S/C9H8ClN.ClH/c10-9-5-3-8(4-6-9)2-1-7-11;/h3-6H,7,11H2;1H
InChIKeyQWQCJWNOIDZDAM-UHFFFAOYSA-N
MW202.08 g/mol
LogP2.07
Rot. Bonds

About 3-(4-chlorophenyl)prop-2-yn-1-amine;hydrochloride

3-(4-chlorophenyl)prop-2-yn-1-amine;hydrochloride (PubChem CID 155294566) has the molecular formula C9H9Cl2N and a molecular weight of 202.08 g/mol. Its IUPAC name is 3-(4-chlorophenyl)prop-2-yn-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(4-chlorophenyl)prop-2-yn-1-amine;hydrochloride
PubChem CID155294566
Molecular FormulaC9H9Cl2N
Molecular Weight202.08 g/mol
Exact Mass201.01
IUPAC Name3-(4-chlorophenyl)prop-2-yn-1-amine;hydrochloride
SMILESCl.NCC#Cc1ccc(Cl)cc1
InChIInChI=1S/C9H8ClN.ClH/c10-9-5-3-8(4-6-9)2-1-7-11;/h3-6H,7,11H2;1H
InChIKeyQWQCJWNOIDZDAM-UHFFFAOYSA-N
XLogP2.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.08
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)but-3-yn-1-amine
CID 116641356
3-(4-ethoxyphenyl)prop-2-yn-1-amine;hydrochloride
CID 75480678
4-(4-chlorophenyl)but-3-ynamide
CID 170472446
3-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 103040611
3-(4-bromo-3-chlorophenyl)prop-2-yn-1-amine
CID 151348570
3-(4-chlorophenyl)-N,N-dipropylprop-2-yn-1-amine;hydrochloride
CID 3049689
4-[2-(4-chlorophenyl)ethynyl]aniline
CID 10609365
3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60800997
N-[4-(3-aminoprop-1-ynyl)phenyl]-5-chloro-2-methylbenzamide
CID 82874678
3-(3-chloro-4-methoxyphenyl)prop-2-yn-1-amine
CID 60802193
1-chloro-4-(4-pent-1-ynylphenyl)benzene
CID 19386294
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-4-chlorobenzamide
CID 60813543

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)prop-2-yn-1-amine;hydrochloride?
The IUPAC name of 3-(4-chlorophenyl)prop-2-yn-1-amine;hydrochloride (CID 155294566) is 3-(4-chlorophenyl)prop-2-yn-1-amine;hydrochloride.
What is the SMILES notation for 3-(4-chlorophenyl)prop-2-yn-1-amine;hydrochloride?
The canonical SMILES for 3-(4-chlorophenyl)prop-2-yn-1-amine;hydrochloride is Cl.NCC#Cc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)prop-2-yn-1-amine;hydrochloride?
The InChIKey is QWQCJWNOIDZDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN.ClH/c10-9-5-3-8(4-6-9)2-1-7-11;/h3-6H,7,11H2;1H.
What are the key properties of 3-(4-chlorophenyl)prop-2-yn-1-amine;hydrochloride?
3-(4-chlorophenyl)prop-2-yn-1-amine;hydrochloride has a molecular weight of 202.08 g/mol, XLogP of 2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)prop-2-yn-1-amine;hydrochloride is sourced from PubChem (CID 155294566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).