N-but-2-ynyl-4-chloroaniline

C10H10ClN — CID 54578604

IUPACN-but-2-ynyl-4-chloroaniline
SMILESCC#CCNc1ccc(Cl)cc1
InChIInChI=1S/C10H10ClN/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7,12H,8H2,1H3
InChIKeyUZDNAIQSOBWBRY-UHFFFAOYSA-N
MW179.65 g/mol
LogP2.78
Rot. Bonds2

About N-but-2-ynyl-4-chloroaniline

N-but-2-ynyl-4-chloroaniline (PubChem CID 54578604) has the molecular formula C10H10ClN and a molecular weight of 179.65 g/mol. Its IUPAC name is N-but-2-ynyl-4-chloroaniline.

Molecular Properties

Compound NameN-but-2-ynyl-4-chloroaniline
PubChem CID54578604
Molecular FormulaC10H10ClN
Molecular Weight179.65 g/mol
Exact Mass179.05
IUPAC NameN-but-2-ynyl-4-chloroaniline
SMILESCC#CCNc1ccc(Cl)cc1
InChIInChI=1S/C10H10ClN/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7,12H,8H2,1H3
InChIKeyUZDNAIQSOBWBRY-UHFFFAOYSA-N
XLogP2.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.65
LogP ≤ 52.78
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-chloro-N-prop-1-ynylaniline
CID 154137380
4-(but-2-ynylamino)benzamide
CID 62311340
N-but-2-ynyl-3,5-dichloro-4-fluoroaniline
CID 107573881
N-(2-bromoethyl)-4-chloroaniline;hydrochloride
CID 21443144
1-but-2-ynyl-3-(4-chlorophenyl)-1-methylurea
CID 70628817
4-chloro-N-(3,3-dimethylbutyl)aniline
CID 63422383
2-(4-chlorophenyl)hept-5-yn-2-ol
CID 104809269
N-[(E)-but-2-enyl]-4-chloroaniline
CID 10821279
1-chloro-4-hex-4-yn-2-ylbenzene
CID 83931166
1-N-(4-chlorophenyl)propane-1,2-diamine
CID 18972775
1-but-2-ynoxy-4-chlorobenzene
CID 64765646
N-[(4-chloroanilino)methyl]hydroxylamine
CID 142989194

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-4-chloroaniline?
The IUPAC name of N-but-2-ynyl-4-chloroaniline (CID 54578604) is N-but-2-ynyl-4-chloroaniline.
What is the SMILES notation for N-but-2-ynyl-4-chloroaniline?
The canonical SMILES for N-but-2-ynyl-4-chloroaniline is CC#CCNc1ccc(Cl)cc1.
What is the InChIKey of N-but-2-ynyl-4-chloroaniline?
The InChIKey is UZDNAIQSOBWBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7,12H,8H2,1H3.
What are the key properties of N-but-2-ynyl-4-chloroaniline?
N-but-2-ynyl-4-chloroaniline has a molecular weight of 179.65 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-4-chloroaniline is sourced from PubChem (CID 54578604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).