4-chloro-N-prop-1-ynylaniline

C9H8ClN — CID 154137380

IUPAC4-chloro-N-prop-1-ynylaniline
SMILESCC#CNc1ccc(Cl)cc1
InChIInChI=1S/C9H8ClN/c1-2-7-11-9-5-3-8(10)4-6-9/h3-6,11H,1H3
InChIKeyJVPMOPHBCSCLIM-UHFFFAOYSA-N
MW165.62 g/mol
LogP2.73
Rot. Bonds1

About 4-chloro-N-prop-1-ynylaniline

4-chloro-N-prop-1-ynylaniline (PubChem CID 154137380) has the molecular formula C9H8ClN and a molecular weight of 165.62 g/mol. Its IUPAC name is 4-chloro-N-prop-1-ynylaniline.

Molecular Properties

Compound Name4-chloro-N-prop-1-ynylaniline
PubChem CID154137380
Molecular FormulaC9H8ClN
Molecular Weight165.62 g/mol
Exact Mass165.03
IUPAC Name4-chloro-N-prop-1-ynylaniline
SMILESCC#CNc1ccc(Cl)cc1
InChIInChI=1S/C9H8ClN/c1-2-7-11-9-5-3-8(10)4-6-9/h3-6,11H,1H3
InChIKeyJVPMOPHBCSCLIM-UHFFFAOYSA-N
XLogP2.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.62
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-but-2-ynyl-4-chloroaniline
CID 54578604
1-but-2-ynyl-3-(4-chlorophenyl)-1-methylurea
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1-N'-(4-chlorophenyl)propane-1,1-diamine
CID 70466572
1-N-(4-chlorophenyl)propane-1,2-diamine
CID 18972775
N-(4-chlorophenyl)thiohydroxylamine;ethane
CID 156859747
4-N-(4-chlorophenyl)-6-N-ethylpyrimidine-4,5,6-triamine
CID 19135249
4-chloro-N-methoxyaniline
CID 10397071
(4-chloroanilino)azanium
CID 3818592
4-chloro-N-(3,3-dimethylbutyl)aniline
CID 63422383
4-(4-chlorophenyl)-N-methylaniline;hydrochloride
CID 137319755
4-chloro-N-propan-2-ylaniline;hydrochloride
CID 18349750
azane;1,4-dichlorobenzene
CID 69330361

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-prop-1-ynylaniline?
The IUPAC name of 4-chloro-N-prop-1-ynylaniline (CID 154137380) is 4-chloro-N-prop-1-ynylaniline.
What is the SMILES notation for 4-chloro-N-prop-1-ynylaniline?
The canonical SMILES for 4-chloro-N-prop-1-ynylaniline is CC#CNc1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-prop-1-ynylaniline?
The InChIKey is JVPMOPHBCSCLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN/c1-2-7-11-9-5-3-8(10)4-6-9/h3-6,11H,1H3.
What are the key properties of 4-chloro-N-prop-1-ynylaniline?
4-chloro-N-prop-1-ynylaniline has a molecular weight of 165.62 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-prop-1-ynylaniline is sourced from PubChem (CID 154137380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).