4-[(1S)-1-aminobutyl]aniline;dihydrochloride

C10H18Cl2N2 — CID 53484663

IUPAC4-[(1S)-1-aminobutyl]aniline;dihydrochloride
SMILESCCC[C@H](N)c1ccc(N)cc1.Cl.Cl
InChIInChI=1S/C10H16N2.2ClH/c1-2-3-10(12)8-4-6-9(11)7-5-8;;/h4-7,10H,2-3,11-12H2,1H3;2*1H/t10-;;/m0../s1
InChIKeyHLDLSXZPUTVAJY-XRIOVQLTSA-N
MW237.17 g/mol
LogP2.91
Rot. Bonds3

About 4-[(1S)-1-aminobutyl]aniline;dihydrochloride

4-[(1S)-1-aminobutyl]aniline;dihydrochloride (PubChem CID 53484663) has the molecular formula C10H18Cl2N2 and a molecular weight of 237.17 g/mol. Its IUPAC name is 4-[(1S)-1-aminobutyl]aniline;dihydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-aminobutyl]aniline;dihydrochloride
PubChem CID53484663
Molecular FormulaC10H18Cl2N2
Molecular Weight237.17 g/mol
Exact Mass236.08
IUPAC Name4-[(1S)-1-aminobutyl]aniline;dihydrochloride
SMILESCCC[C@H](N)c1ccc(N)cc1.Cl.Cl
InChIInChI=1S/C10H16N2.2ClH/c1-2-3-10(12)8-4-6-9(11)7-5-8;;/h4-7,10H,2-3,11-12H2,1H3;2*1H/t10-;;/m0../s1
InChIKeyHLDLSXZPUTVAJY-XRIOVQLTSA-N
XLogP2.91
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.17
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(1S)-1-aminobutyl]aniline;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-(4-propan-2-ylphenyl)butan-1-amine;hydrochloride
CID 171200402
(1R)-1-(4-propan-2-ylphenyl)butan-1-amine
CID 78960974
4-(1-aminooctyl)aniline
CID 137458153
(1S)-1-(4-tert-butylphenyl)butan-1-amine;hydrochloride
CID 50999225
(3R)-3-amino-3-(4-aminophenyl)propan-1-ol
CID 25417365
[4-(1-aminobutyl)phenyl]methanol
CID 55282733
1-(4-phenylphenyl)butan-1-amine
CID 43197430
4-[3-amino-3-(4-aminophenyl)propyl]aniline
CID 22432
N-[4-[(1S)-1-aminobutyl]phenyl]acetamide;hydrochloride
CID 171226181
5-[(1R)-1-aminobutyl]-2-bromoaniline
CID 131106140
(1S)-1-(4-trimethylsilyloxyphenyl)butan-1-amine
CID 171226872
4-[(1R)-1-methoxybutyl]aniline
CID 124500573

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminobutyl]aniline;dihydrochloride?
The IUPAC name of 4-[(1S)-1-aminobutyl]aniline;dihydrochloride (CID 53484663) is 4-[(1S)-1-aminobutyl]aniline;dihydrochloride.
What is the SMILES notation for 4-[(1S)-1-aminobutyl]aniline;dihydrochloride?
The canonical SMILES for 4-[(1S)-1-aminobutyl]aniline;dihydrochloride is CCC[C@H](N)c1ccc(N)cc1.Cl.Cl.
What is the InChIKey of 4-[(1S)-1-aminobutyl]aniline;dihydrochloride?
The InChIKey is HLDLSXZPUTVAJY-XRIOVQLTSA-N. The full InChI is InChI=1S/C10H16N2.2ClH/c1-2-3-10(12)8-4-6-9(11)7-5-8;;/h4-7,10H,2-3,11-12H2,1H3;2*1H/t10-;;/m0../s1.
What are the key properties of 4-[(1S)-1-aminobutyl]aniline;dihydrochloride?
4-[(1S)-1-aminobutyl]aniline;dihydrochloride has a molecular weight of 237.17 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminobutyl]aniline;dihydrochloride is sourced from PubChem (CID 53484663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).