2-N-butyl-4-chloro-2-N-ethylbenzene-1,2-diamine

C12H19ClN2 — CID 115468453

IUPAC2-N-butyl-4-chloro-2-N-ethylbenzene-1,2-diamine
SMILESCCCCN(CC)c1cc(Cl)ccc1N
InChIInChI=1S/C12H19ClN2/c1-3-5-8-15(4-2)12-9-10(13)6-7-11(12)14/h6-7,9H,3-5,8,14H2,1-2H3
InChIKeyINWPPXCYHQDQRR-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.55
Rot. Bonds5

About 2-N-butyl-4-chloro-2-N-ethylbenzene-1,2-diamine

2-N-butyl-4-chloro-2-N-ethylbenzene-1,2-diamine (PubChem CID 115468453) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is 2-N-butyl-4-chloro-2-N-ethylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-butyl-4-chloro-2-N-ethylbenzene-1,2-diamine
PubChem CID115468453
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name2-N-butyl-4-chloro-2-N-ethylbenzene-1,2-diamine
SMILESCCCCN(CC)c1cc(Cl)ccc1N
InChIInChI=1S/C12H19ClN2/c1-3-5-8-15(4-2)12-9-10(13)6-7-11(12)14/h6-7,9H,3-5,8,14H2,1-2H3
InChIKeyINWPPXCYHQDQRR-UHFFFAOYSA-N
XLogP3.55
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.55
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

4-chloro-2-N-[3-(dimethylamino)propyl]-2-N-ethylbenzene-1,2-diamine
CID 102991096
4-chloro-2-N-pentyl-2-N-propan-2-ylbenzene-1,2-diamine
CID 115468800
4-amino-3-[butyl(ethyl)amino]-N-ethylbenzamide
CID 55190897
4-chloro-2-N-ethyl-2-N-methoxybenzene-1,2-diamine
CID 130512868
4-chloro-2-(dibutylamino)benzonitrile
CID 63510927
N'-[2-(2-aminoethyl)-5-chlorophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102998248
2-N-[3-(diethylamino)propyl]-2-N-ethyl-4-fluorobenzene-1,2-diamine
CID 102991223
N,N-dibutyl-5-chloro-2-(methylaminomethyl)aniline
CID 114847834
4-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylbenzene-1,2-diamine
CID 115468988
2-(2-amino-N-butyl-5-fluoroanilino)ethanol
CID 62377304
4-bromo-N-butyl-2-chloro-N-ethylaniline
CID 146004064
N-amino-N-(2-amino-5-chlorophenyl)hydroxylamine
CID 135265282

Frequently Asked Questions

What is the IUPAC name of 2-N-butyl-4-chloro-2-N-ethylbenzene-1,2-diamine?
The IUPAC name of 2-N-butyl-4-chloro-2-N-ethylbenzene-1,2-diamine (CID 115468453) is 2-N-butyl-4-chloro-2-N-ethylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-butyl-4-chloro-2-N-ethylbenzene-1,2-diamine?
The canonical SMILES for 2-N-butyl-4-chloro-2-N-ethylbenzene-1,2-diamine is CCCCN(CC)c1cc(Cl)ccc1N.
What is the InChIKey of 2-N-butyl-4-chloro-2-N-ethylbenzene-1,2-diamine?
The InChIKey is INWPPXCYHQDQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2/c1-3-5-8-15(4-2)12-9-10(13)6-7-11(12)14/h6-7,9H,3-5,8,14H2,1-2H3.
What are the key properties of 2-N-butyl-4-chloro-2-N-ethylbenzene-1,2-diamine?
2-N-butyl-4-chloro-2-N-ethylbenzene-1,2-diamine has a molecular weight of 226.75 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butyl-4-chloro-2-N-ethylbenzene-1,2-diamine is sourced from PubChem (CID 115468453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).