3-chloro-1-N-pentan-2-ylbenzene-1,2-diamine

C11H17ClN2 — CID 104833946

IUPAC3-chloro-1-N-pentan-2-ylbenzene-1,2-diamine
SMILESCCCC(C)Nc1cccc(Cl)c1N
InChIInChI=1S/C11H17ClN2/c1-3-5-8(2)14-10-7-4-6-9(12)11(10)13/h4,6-8,14H,3,5,13H2,1-2H3
InChIKeyVDZCOUXGWKUSPE-UHFFFAOYSA-N
MW212.72 g/mol
LogP3.52
Rot. Bonds4

About 3-chloro-1-N-pentan-2-ylbenzene-1,2-diamine

3-chloro-1-N-pentan-2-ylbenzene-1,2-diamine (PubChem CID 104833946) has the molecular formula C11H17ClN2 and a molecular weight of 212.72 g/mol. Its IUPAC name is 3-chloro-1-N-pentan-2-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-pentan-2-ylbenzene-1,2-diamine
PubChem CID104833946
Molecular FormulaC11H17ClN2
Molecular Weight212.72 g/mol
Exact Mass212.11
IUPAC Name3-chloro-1-N-pentan-2-ylbenzene-1,2-diamine
SMILESCCCC(C)Nc1cccc(Cl)c1N
InChIInChI=1S/C11H17ClN2/c1-3-5-8(2)14-10-7-4-6-9(12)11(10)13/h4,6-8,14H,3,5,13H2,1-2H3
InChIKeyVDZCOUXGWKUSPE-UHFFFAOYSA-N
XLogP3.52
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 53.52
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-1-N-(5-methylhexan-2-yl)benzene-1,2-diamine
CID 104834574
1-N-butan-2-yl-3-chlorobenzene-1,2-diamine
CID 104833933
3-chloro-1-N-[4-(dimethylamino)butan-2-yl]benzene-1,2-diamine
CID 104834299
3-chloro-1-N-(1-ethoxypropan-2-yl)benzene-1,2-diamine
CID 104834375
2,6-dichloro-N-pentan-2-ylaniline
CID 65469888
3-chloro-1-N-(3-ethylpentan-2-yl)benzene-1,2-diamine
CID 104834569
2-amino-3-(pentan-2-ylamino)benzoic acid
CID 115544247
2-amino-3-(pentan-2-ylamino)benzamide
CID 115544249
2,3-difluoro-N-pentan-2-ylaniline
CID 61074639
3-fluoro-1-N-heptan-2-ylbenzene-1,2-diamine
CID 61464315
methyl 2-(2-amino-3-chloroanilino)propanoate
CID 104834283
methyl 2-(2-amino-3-chloroanilino)-3-methylbutanoate
CID 104834363

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-pentan-2-ylbenzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-pentan-2-ylbenzene-1,2-diamine (CID 104833946) is 3-chloro-1-N-pentan-2-ylbenzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-pentan-2-ylbenzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-pentan-2-ylbenzene-1,2-diamine is CCCC(C)Nc1cccc(Cl)c1N.
What is the InChIKey of 3-chloro-1-N-pentan-2-ylbenzene-1,2-diamine?
The InChIKey is VDZCOUXGWKUSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2/c1-3-5-8(2)14-10-7-4-6-9(12)11(10)13/h4,6-8,14H,3,5,13H2,1-2H3.
What are the key properties of 3-chloro-1-N-pentan-2-ylbenzene-1,2-diamine?
3-chloro-1-N-pentan-2-ylbenzene-1,2-diamine has a molecular weight of 212.72 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-pentan-2-ylbenzene-1,2-diamine is sourced from PubChem (CID 104833946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).