N'-butan-2-yl-N-(5-chloro-2-methylphenyl)ethane-1,2-diamine

C13H21ClN2 — CID 54808537

IUPACN'-butan-2-yl-N-(5-chloro-2-methylphenyl)ethane-1,2-diamine
SMILESCCC(C)NCCNc1cc(Cl)ccc1C
InChIInChI=1S/C13H21ClN2/c1-4-11(3)15-7-8-16-13-9-12(14)6-5-10(13)2/h5-6,9,11,15-16H,4,7-8H2,1-3H3
InChIKeyJJIUASORHGFCER-UHFFFAOYSA-N
MW240.78 g/mol
LogP3.45
Rot. Bonds6

About N'-butan-2-yl-N-(5-chloro-2-methylphenyl)ethane-1,2-diamine

N'-butan-2-yl-N-(5-chloro-2-methylphenyl)ethane-1,2-diamine (PubChem CID 54808537) has the molecular formula C13H21ClN2 and a molecular weight of 240.78 g/mol. Its IUPAC name is N'-butan-2-yl-N-(5-chloro-2-methylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-butan-2-yl-N-(5-chloro-2-methylphenyl)ethane-1,2-diamine
PubChem CID54808537
Molecular FormulaC13H21ClN2
Molecular Weight240.78 g/mol
Exact Mass240.14
IUPAC NameN'-butan-2-yl-N-(5-chloro-2-methylphenyl)ethane-1,2-diamine
SMILESCCC(C)NCCNc1cc(Cl)ccc1C
InChIInChI=1S/C13H21ClN2/c1-4-11(3)15-7-8-16-13-9-12(14)6-5-10(13)2/h5-6,9,11,15-16H,4,7-8H2,1-3H3
InChIKeyJJIUASORHGFCER-UHFFFAOYSA-N
XLogP3.45
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.78
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(2-ethylsulfanylethyl)-2-methylaniline
CID 115881982
N-(5-chloro-2-methylphenyl)-N'-(2,6-dimethylphenyl)ethane-1,2-diamine
CID 54809835
5-chloro-N-(3,3-dimethylbutyl)-2-methylaniline
CID 63420169
N-(5-chloro-2-methylphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28562912
N'-butan-2-yl-N-(3,4-dimethylphenyl)ethane-1,2-diamine
CID 54806038
N-(5-chloro-2-methylphenyl)-N',N'-dipropylethane-1,2-diamine
CID 54810001
3-(5-chloro-2-methylanilino)propanenitrile
CID 39239305
N-[2-(2-butan-2-ylphenoxy)ethyl]-5-chloro-2-methylaniline
CID 54798469
4-chloro-2-methyl-N-(2-methylbutyl)aniline
CID 43093539
3-(5-chloro-2-methylanilino)propanethioamide
CID 82081464
5-chloro-2-methyl-N-(2-phenylpropyl)aniline
CID 43103911
N-(4-butoxyphenyl)-N'-(5-chloro-2-methylphenyl)ethane-1,2-diamine
CID 54808319

Frequently Asked Questions

What is the IUPAC name of N'-butan-2-yl-N-(5-chloro-2-methylphenyl)ethane-1,2-diamine?
The IUPAC name of N'-butan-2-yl-N-(5-chloro-2-methylphenyl)ethane-1,2-diamine (CID 54808537) is N'-butan-2-yl-N-(5-chloro-2-methylphenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-butan-2-yl-N-(5-chloro-2-methylphenyl)ethane-1,2-diamine?
The canonical SMILES for N'-butan-2-yl-N-(5-chloro-2-methylphenyl)ethane-1,2-diamine is CCC(C)NCCNc1cc(Cl)ccc1C.
What is the InChIKey of N'-butan-2-yl-N-(5-chloro-2-methylphenyl)ethane-1,2-diamine?
The InChIKey is JJIUASORHGFCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2/c1-4-11(3)15-7-8-16-13-9-12(14)6-5-10(13)2/h5-6,9,11,15-16H,4,7-8H2,1-3H3.
What are the key properties of N'-butan-2-yl-N-(5-chloro-2-methylphenyl)ethane-1,2-diamine?
N'-butan-2-yl-N-(5-chloro-2-methylphenyl)ethane-1,2-diamine has a molecular weight of 240.78 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butan-2-yl-N-(5-chloro-2-methylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 54808537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).