3-chloro-1-N-ethyl-1-N-phenylbenzene-1,2-diamine

C14H15ClN2 — CID 113458493

IUPAC3-chloro-1-N-ethyl-1-N-phenylbenzene-1,2-diamine
SMILESCCN(c1ccccc1)c1cccc(Cl)c1N
InChIInChI=1S/C14H15ClN2/c1-2-17(11-7-4-3-5-8-11)13-10-6-9-12(15)14(13)16/h3-10H,2,16H2,1H3
InChIKeyJFMUIHNKAZRHSQ-UHFFFAOYSA-N
MW246.74 g/mol
LogP4.08
Rot. Bonds3

About 3-chloro-1-N-ethyl-1-N-phenylbenzene-1,2-diamine

3-chloro-1-N-ethyl-1-N-phenylbenzene-1,2-diamine (PubChem CID 113458493) has the molecular formula C14H15ClN2 and a molecular weight of 246.74 g/mol. Its IUPAC name is 3-chloro-1-N-ethyl-1-N-phenylbenzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-ethyl-1-N-phenylbenzene-1,2-diamine
PubChem CID113458493
Molecular FormulaC14H15ClN2
Molecular Weight246.74 g/mol
Exact Mass246.09
IUPAC Name3-chloro-1-N-ethyl-1-N-phenylbenzene-1,2-diamine
SMILESCCN(c1ccccc1)c1cccc(Cl)c1N
InChIInChI=1S/C14H15ClN2/c1-2-17(11-7-4-3-5-8-11)13-10-6-9-12(15)14(13)16/h3-10H,2,16H2,1H3
InChIKeyJFMUIHNKAZRHSQ-UHFFFAOYSA-N
XLogP4.08
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-N-ethyl-1-N-(4-fluorophenyl)benzene-1,2-diamine
CID 104834417
3-chloro-1-N-ethyl-1-N-(2-methylphenyl)benzene-1,2-diamine
CID 104833908
3-chloro-1-N-ethyl-1-N-(2-fluorophenyl)benzene-1,2-diamine
CID 104834416
3-chloro-2-(chloromethyl)-N-ethyl-N-phenylaniline
CID 28946393
N-ethyl-N-phenylnaphthalen-1-amine;methane
CID 143268632
2-(aminomethyl)-N-ethyl-N-phenylaniline
CID 28600877
4-(aminomethyl)-2-chloro-N-ethyl-N-phenylaniline
CID 78924406
3-(N-ethylanilino)-2-methylphenol
CID 68824539
4-(2-aminoethyl)-2-chloro-N-ethyl-N-phenylaniline
CID 81166285
3-chloro-1-N-methyl-1-N-(2-phenylethyl)benzene-1,2-diamine
CID 113458658
6-N-ethyl-6-N-phenylquinoline-5,6-diamine
CID 43809497
3-chloro-1-N-cyclopentyl-1-N-ethylbenzene-1,2-diamine
CID 104834130

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-ethyl-1-N-phenylbenzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-ethyl-1-N-phenylbenzene-1,2-diamine (CID 113458493) is 3-chloro-1-N-ethyl-1-N-phenylbenzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-ethyl-1-N-phenylbenzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-ethyl-1-N-phenylbenzene-1,2-diamine is CCN(c1ccccc1)c1cccc(Cl)c1N.
What is the InChIKey of 3-chloro-1-N-ethyl-1-N-phenylbenzene-1,2-diamine?
The InChIKey is JFMUIHNKAZRHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2/c1-2-17(11-7-4-3-5-8-11)13-10-6-9-12(15)14(13)16/h3-10H,2,16H2,1H3.
What are the key properties of 3-chloro-1-N-ethyl-1-N-phenylbenzene-1,2-diamine?
3-chloro-1-N-ethyl-1-N-phenylbenzene-1,2-diamine has a molecular weight of 246.74 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-ethyl-1-N-phenylbenzene-1,2-diamine is sourced from PubChem (CID 113458493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).