3-[(1S)-1-aminobut-3-enyl]-4-chloroaniline

C10H13ClN2 — CID 131122892

IUPAC3-[(1S)-1-aminobut-3-enyl]-4-chloroaniline
SMILESC=CC[C@H](N)c1cc(N)ccc1Cl
InChIInChI=1S/C10H13ClN2/c1-2-3-10(13)8-6-7(12)4-5-9(8)11/h2,4-6,10H,1,3,12-13H2/t10-/m0/s1
InChIKeyGDRYWBPAZDXJHP-JTQLQIEISA-N
MW196.68 g/mol
LogP2.50
Rot. Bonds3

About 3-[(1S)-1-aminobut-3-enyl]-4-chloroaniline

3-[(1S)-1-aminobut-3-enyl]-4-chloroaniline (PubChem CID 131122892) has the molecular formula C10H13ClN2 and a molecular weight of 196.68 g/mol. Its IUPAC name is 3-[(1S)-1-aminobut-3-enyl]-4-chloroaniline.

Molecular Properties

Compound Name3-[(1S)-1-aminobut-3-enyl]-4-chloroaniline
PubChem CID131122892
Molecular FormulaC10H13ClN2
Molecular Weight196.68 g/mol
Exact Mass196.08
IUPAC Name3-[(1S)-1-aminobut-3-enyl]-4-chloroaniline
SMILESC=CC[C@H](N)c1cc(N)ccc1Cl
InChIInChI=1S/C10H13ClN2/c1-2-3-10(13)8-6-7(12)4-5-9(8)11/h2,4-6,10H,1,3,12-13H2/t10-/m0/s1
InChIKeyGDRYWBPAZDXJHP-JTQLQIEISA-N
XLogP2.50
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
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1-(2-chlorophenyl)but-3-en-1-amine
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(1R)-1-(2-chloro-5-nitrophenyl)but-3-en-1-amine
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(1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 50999277
(3S)-3-amino-3-(5-amino-2-chlorophenyl)propanoic acid
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(1R)-1-(2-bromo-4-chlorophenyl)but-3-en-1-amine
CID 131092271
1-(2-bromo-4-chlorophenyl)but-3-en-1-amine
CID 103692971
1-(3-bromo-4-chlorophenyl)but-3-en-1-amine
CID 79016120
(1S)-1-(2-bromo-4-chlorophenyl)but-3-en-1-amine
CID 130783678
6-[(1R)-1-aminobut-3-enyl]-2,3-dichlorophenol
CID 131032181
1-(5-chloro-2-fluorophenyl)but-3-en-1-amine
CID 55270710
(1R)-1-(2-bromo-5-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 171203724

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminobut-3-enyl]-4-chloroaniline?
The IUPAC name of 3-[(1S)-1-aminobut-3-enyl]-4-chloroaniline (CID 131122892) is 3-[(1S)-1-aminobut-3-enyl]-4-chloroaniline.
What is the SMILES notation for 3-[(1S)-1-aminobut-3-enyl]-4-chloroaniline?
The canonical SMILES for 3-[(1S)-1-aminobut-3-enyl]-4-chloroaniline is C=CC[C@H](N)c1cc(N)ccc1Cl.
What is the InChIKey of 3-[(1S)-1-aminobut-3-enyl]-4-chloroaniline?
The InChIKey is GDRYWBPAZDXJHP-JTQLQIEISA-N. The full InChI is InChI=1S/C10H13ClN2/c1-2-3-10(13)8-6-7(12)4-5-9(8)11/h2,4-6,10H,1,3,12-13H2/t10-/m0/s1.
What are the key properties of 3-[(1S)-1-aminobut-3-enyl]-4-chloroaniline?
3-[(1S)-1-aminobut-3-enyl]-4-chloroaniline has a molecular weight of 196.68 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminobut-3-enyl]-4-chloroaniline is sourced from PubChem (CID 131122892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).