3-chloro-2-N,2-N-dimethyl-1-N-pentylbenzene-1,2-diamine

C13H21ClN2 — CID 43739667

IUPAC3-chloro-2-N,2-N-dimethyl-1-N-pentylbenzene-1,2-diamine
SMILESCCCCCNc1cccc(Cl)c1N(C)C
InChIInChI=1S/C13H21ClN2/c1-4-5-6-10-15-12-9-7-8-11(14)13(12)16(2)3/h7-9,15H,4-6,10H2,1-3H3
InChIKeyYALKCNJLWYOXSL-UHFFFAOYSA-N
MW240.78 g/mol
LogP4.01
Rot. Bonds6

About 3-chloro-2-N,2-N-dimethyl-1-N-pentylbenzene-1,2-diamine

3-chloro-2-N,2-N-dimethyl-1-N-pentylbenzene-1,2-diamine (PubChem CID 43739667) has the molecular formula C13H21ClN2 and a molecular weight of 240.78 g/mol. Its IUPAC name is 3-chloro-2-N,2-N-dimethyl-1-N-pentylbenzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-2-N,2-N-dimethyl-1-N-pentylbenzene-1,2-diamine
PubChem CID43739667
Molecular FormulaC13H21ClN2
Molecular Weight240.78 g/mol
Exact Mass240.14
IUPAC Name3-chloro-2-N,2-N-dimethyl-1-N-pentylbenzene-1,2-diamine
SMILESCCCCCNc1cccc(Cl)c1N(C)C
InChIInChI=1S/C13H21ClN2/c1-4-5-6-10-15-12-9-7-8-11(14)13(12)16(2)3/h7-9,15H,4-6,10H2,1-3H3
InChIKeyYALKCNJLWYOXSL-UHFFFAOYSA-N
XLogP4.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.78
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
CID 43739685
3-(butylamino)-2-(dimethylamino)phenol
CID 54044489
3-chloro-2-methyl-N-octylaniline
CID 43129192
3-chloro-1-N-hexylbenzene-1,2-diamine
CID 104834589
3-chloro-1-N-decylbenzene-1,2-diamine
CID 104834723
3-chloro-2-fluoro-N-octylaniline
CID 43129398
3-chloro-1-N-(2,2-dimethylpropyl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 61326393
3-chloro-1-N-(2-ethylbutyl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 43739756
1-N-heptyl-2-N,2-N-dimethylbenzene-1,2-diamine
CID 21311748
1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626
3-chloro-2-N,2-N-dimethyl-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
CID 43739721
N-(2-chlorophenyl)-N',N'-dioctylpropane-1,3-diamine
CID 175592043

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-N,2-N-dimethyl-1-N-pentylbenzene-1,2-diamine?
The IUPAC name of 3-chloro-2-N,2-N-dimethyl-1-N-pentylbenzene-1,2-diamine (CID 43739667) is 3-chloro-2-N,2-N-dimethyl-1-N-pentylbenzene-1,2-diamine.
What is the SMILES notation for 3-chloro-2-N,2-N-dimethyl-1-N-pentylbenzene-1,2-diamine?
The canonical SMILES for 3-chloro-2-N,2-N-dimethyl-1-N-pentylbenzene-1,2-diamine is CCCCCNc1cccc(Cl)c1N(C)C.
What is the InChIKey of 3-chloro-2-N,2-N-dimethyl-1-N-pentylbenzene-1,2-diamine?
The InChIKey is YALKCNJLWYOXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2/c1-4-5-6-10-15-12-9-7-8-11(14)13(12)16(2)3/h7-9,15H,4-6,10H2,1-3H3.
What are the key properties of 3-chloro-2-N,2-N-dimethyl-1-N-pentylbenzene-1,2-diamine?
3-chloro-2-N,2-N-dimethyl-1-N-pentylbenzene-1,2-diamine has a molecular weight of 240.78 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-N,2-N-dimethyl-1-N-pentylbenzene-1,2-diamine is sourced from PubChem (CID 43739667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).