2-chloro-1-N-prop-2-enylbenzene-1,4-diamine

C9H11ClN2 — CID 15219986

IUPAC2-chloro-1-N-prop-2-enylbenzene-1,4-diamine
SMILESC=CCNc1ccc(N)cc1Cl
InChIInChI=1S/C9H11ClN2/c1-2-5-12-9-4-3-7(11)6-8(9)10/h2-4,6,12H,1,5,11H2
InChIKeyOABDYABQBWGHAM-UHFFFAOYSA-N
MW182.65 g/mol
LogP2.52
Rot. Bonds3

About 2-chloro-1-N-prop-2-enylbenzene-1,4-diamine

2-chloro-1-N-prop-2-enylbenzene-1,4-diamine (PubChem CID 15219986) has the molecular formula C9H11ClN2 and a molecular weight of 182.65 g/mol. Its IUPAC name is 2-chloro-1-N-prop-2-enylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N-prop-2-enylbenzene-1,4-diamine
PubChem CID15219986
Molecular FormulaC9H11ClN2
Molecular Weight182.65 g/mol
Exact Mass182.06
IUPAC Name2-chloro-1-N-prop-2-enylbenzene-1,4-diamine
SMILESC=CCNc1ccc(N)cc1Cl
InChIInChI=1S/C9H11ClN2/c1-2-5-12-9-4-3-7(11)6-8(9)10/h2-4,6,12H,1,5,11H2
InChIKeyOABDYABQBWGHAM-UHFFFAOYSA-N
XLogP2.52
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.65
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-1-N-prop-2-enylbenzene-1,4-diamine
CID 66094796
2-chloro-1-N-propylbenzene-1,4-diamine
CID 28902196
5-amino-N-methyl-2-(prop-2-enylamino)benzamide
CID 100639501
3-(4-amino-2-chloroanilino)-2-methylpropane-1,2-diol
CID 66169047
1-N-butyl-2-chlorobenzene-1,4-diamine
CID 20565180
3-chloro-2-fluoro-N-prop-2-enylaniline
CID 62139735
[4-amino-2-(prop-2-enylamino)phenyl] methanesulfonate
CID 123228750
4-chloro-3-fluoro-2-N-prop-2-enylbenzene-1,2-diamine
CID 130507300
2-chloro-1-N-(2-methoxyethyl)benzene-1,4-diamine;hydrochloride
CID 19807713
3-(4-amino-2-chloroanilino)propane-1,2-diol
CID 66176348
4-bromo-2,3-dichloro-N-prop-2-enylaniline
CID 107789045
5-amino-N-(2-methoxyethyl)-2-(prop-2-enylamino)benzamide
CID 100639598

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N-prop-2-enylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N-prop-2-enylbenzene-1,4-diamine (CID 15219986) is 2-chloro-1-N-prop-2-enylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N-prop-2-enylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N-prop-2-enylbenzene-1,4-diamine is C=CCNc1ccc(N)cc1Cl.
What is the InChIKey of 2-chloro-1-N-prop-2-enylbenzene-1,4-diamine?
The InChIKey is OABDYABQBWGHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2/c1-2-5-12-9-4-3-7(11)6-8(9)10/h2-4,6,12H,1,5,11H2.
What are the key properties of 2-chloro-1-N-prop-2-enylbenzene-1,4-diamine?
2-chloro-1-N-prop-2-enylbenzene-1,4-diamine has a molecular weight of 182.65 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N-prop-2-enylbenzene-1,4-diamine is sourced from PubChem (CID 15219986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).