1-N-butan-2-yl-3-chlorobenzene-1,2-diamine

C10H15ClN2 — CID 104833933

IUPAC1-N-butan-2-yl-3-chlorobenzene-1,2-diamine
SMILESCCC(C)Nc1cccc(Cl)c1N
InChIInChI=1S/C10H15ClN2/c1-3-7(2)13-9-6-4-5-8(11)10(9)12/h4-7,13H,3,12H2,1-2H3
InChIKeyALNOMZAJGMNLJR-UHFFFAOYSA-N
MW198.70 g/mol
LogP3.13
Rot. Bonds3

About 1-N-butan-2-yl-3-chlorobenzene-1,2-diamine

1-N-butan-2-yl-3-chlorobenzene-1,2-diamine (PubChem CID 104833933) has the molecular formula C10H15ClN2 and a molecular weight of 198.70 g/mol. Its IUPAC name is 1-N-butan-2-yl-3-chlorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-butan-2-yl-3-chlorobenzene-1,2-diamine
PubChem CID104833933
Molecular FormulaC10H15ClN2
Molecular Weight198.70 g/mol
Exact Mass198.09
IUPAC Name1-N-butan-2-yl-3-chlorobenzene-1,2-diamine
SMILESCCC(C)Nc1cccc(Cl)c1N
InChIInChI=1S/C10H15ClN2/c1-3-7(2)13-9-6-4-5-8(11)10(9)12/h4-7,13H,3,12H2,1-2H3
InChIKeyALNOMZAJGMNLJR-UHFFFAOYSA-N
XLogP3.13
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.70
LogP ≤ 53.13
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-pentan-2-ylbenzene-1,2-diamine
CID 104833946
3-chloro-1-N-(3-ethylpentan-2-yl)benzene-1,2-diamine
CID 104834569
3-chloro-1-N-(5-methylhexan-2-yl)benzene-1,2-diamine
CID 104834574
3-chloro-1-N-(1-ethoxypropan-2-yl)benzene-1,2-diamine
CID 104834375
3-chloro-1-N-[4-(dimethylamino)butan-2-yl]benzene-1,2-diamine
CID 104834299
methyl 2-(2-amino-3-chloroanilino)propanoate
CID 104834283
methyl 2-(2-amino-3-chloroanilino)-3-methylbutanoate
CID 104834363
3-chloro-1-N-(1-cyclohexylethyl)benzene-1,2-diamine
CID 113458617
3-chloro-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine
CID 104834817
3-chloro-1-N-(2,2-dimethylpropyl)benzene-1,2-diamine
CID 104834204
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

Frequently Asked Questions

What is the IUPAC name of 1-N-butan-2-yl-3-chlorobenzene-1,2-diamine?
The IUPAC name of 1-N-butan-2-yl-3-chlorobenzene-1,2-diamine (CID 104833933) is 1-N-butan-2-yl-3-chlorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-butan-2-yl-3-chlorobenzene-1,2-diamine?
The canonical SMILES for 1-N-butan-2-yl-3-chlorobenzene-1,2-diamine is CCC(C)Nc1cccc(Cl)c1N.
What is the InChIKey of 1-N-butan-2-yl-3-chlorobenzene-1,2-diamine?
The InChIKey is ALNOMZAJGMNLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2/c1-3-7(2)13-9-6-4-5-8(11)10(9)12/h4-7,13H,3,12H2,1-2H3.
What are the key properties of 1-N-butan-2-yl-3-chlorobenzene-1,2-diamine?
1-N-butan-2-yl-3-chlorobenzene-1,2-diamine has a molecular weight of 198.70 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butan-2-yl-3-chlorobenzene-1,2-diamine is sourced from PubChem (CID 104833933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).