3-chloro-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine

C13H21ClN2 — CID 104834817

IUPAC3-chloro-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine
SMILESCC(CNc1cccc(Cl)c1N)C(C)(C)C
InChIInChI=1S/C13H21ClN2/c1-9(13(2,3)4)8-16-11-7-5-6-10(14)12(11)15/h5-7,9,16H,8,15H2,1-4H3
InChIKeyMGEAKEUZHLNWTL-UHFFFAOYSA-N
MW240.78 g/mol
LogP4.02
Rot. Bonds3

About 3-chloro-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine

3-chloro-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine (PubChem CID 104834817) has the molecular formula C13H21ClN2 and a molecular weight of 240.78 g/mol. Its IUPAC name is 3-chloro-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine
PubChem CID104834817
Molecular FormulaC13H21ClN2
Molecular Weight240.78 g/mol
Exact Mass240.14
IUPAC Name3-chloro-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine
SMILESCC(CNc1cccc(Cl)c1N)C(C)(C)C
InChIInChI=1S/C13H21ClN2/c1-9(13(2,3)4)8-16-11-7-5-6-10(14)12(11)15/h5-7,9,16H,8,15H2,1-4H3
InChIKeyMGEAKEUZHLNWTL-UHFFFAOYSA-N
XLogP4.02
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.78
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine
CID 83142997
3-chloro-1-N-(2,2-dimethylpropyl)benzene-1,2-diamine
CID 104834204
4,5-dichloro-2-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine
CID 83142233
1-(2-amino-3-chloroanilino)-2-methylpropan-2-ol
CID 104834636
3-chloro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine
CID 104834865
3-chloro-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
CID 104834390
1-N-tert-butyl-3-chlorobenzene-1,2-diamine
CID 68721117
3-chloro-1-N-(3-ethylpentan-2-yl)benzene-1,2-diamine
CID 104834569
1-N-butan-2-yl-3-chlorobenzene-1,2-diamine
CID 104833933
3-chloro-1-N-(2-ethyl-2-methylsulfanylbutyl)benzene-1,2-diamine
CID 114115597
3-chloro-1-N-pentan-2-ylbenzene-1,2-diamine
CID 104833946
3-chloro-1-N-decylbenzene-1,2-diamine
CID 104834723

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine (CID 104834817) is 3-chloro-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine is CC(CNc1cccc(Cl)c1N)C(C)(C)C.
What is the InChIKey of 3-chloro-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine?
The InChIKey is MGEAKEUZHLNWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2/c1-9(13(2,3)4)8-16-11-7-5-6-10(14)12(11)15/h5-7,9,16H,8,15H2,1-4H3.
What are the key properties of 3-chloro-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine?
3-chloro-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine has a molecular weight of 240.78 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine is sourced from PubChem (CID 104834817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).