2-[(1S)-1-amino-3-methylbut-3-enyl]-4-chloroaniline

C11H15ClN2 — CID 130997859

IUPAC2-[(1S)-1-amino-3-methylbut-3-enyl]-4-chloroaniline
SMILESC=C(C)C[C@H](N)c1cc(Cl)ccc1N
InChIInChI=1S/C11H15ClN2/c1-7(2)5-11(14)9-6-8(12)3-4-10(9)13/h3-4,6,11H,1,5,13-14H2,2H3/t11-/m0/s1
InChIKeySZYTYFBWPIFYIR-NSHDSACASA-N
MW210.71 g/mol
LogP2.89
Rot. Bonds3

About 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-chloroaniline

2-[(1S)-1-amino-3-methylbut-3-enyl]-4-chloroaniline (PubChem CID 130997859) has the molecular formula C11H15ClN2 and a molecular weight of 210.71 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-chloroaniline.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-methylbut-3-enyl]-4-chloroaniline
PubChem CID130997859
Molecular FormulaC11H15ClN2
Molecular Weight210.71 g/mol
Exact Mass210.09
IUPAC Name2-[(1S)-1-amino-3-methylbut-3-enyl]-4-chloroaniline
SMILESC=C(C)C[C@H](N)c1cc(Cl)ccc1N
InChIInChI=1S/C11H15ClN2/c1-7(2)5-11(14)9-6-8(12)3-4-10(9)13/h3-4,6,11H,1,5,13-14H2,2H3/t11-/m0/s1
InChIKeySZYTYFBWPIFYIR-NSHDSACASA-N
XLogP2.89
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.71
LogP ≤ 52.89
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

(1R)-1-(5-chloro-2-nitrophenyl)-3-methylbut-3-en-1-amine
CID 171206413
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propan-1-ol
CID 131144046
2-amino-6-[(1S)-1-amino-3-methylbut-3-enyl]-3-fluorophenol;hydrochloride
CID 171254074
2-[(1R)-1-amino-3,3-difluoropropyl]-4-chloroaniline
CID 171313952
(1S)-1-(3-chlorophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171219115
2-[(1S)-1-aminopent-4-enyl]-4-chloroaniline
CID 171233858
(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-amine
CID 130817353
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile
CID 130713953
(1S)-1-(4-bromo-2-chlorophenyl)-3-methylbut-3-en-1-amine
CID 131436877
(1R)-1-(4-bromo-2-chlorophenyl)-3-methylbut-3-en-1-amine
CID 131299254
2-[(1R)-1-aminoethyl]-4-chloroaniline;hydrochloride
CID 171214203
(1S)-1-amino-1-(2-amino-5-chlorophenyl)propan-2-ol
CID 130778347

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-chloroaniline?
The IUPAC name of 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-chloroaniline (CID 130997859) is 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-chloroaniline.
What is the SMILES notation for 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-chloroaniline?
The canonical SMILES for 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-chloroaniline is C=C(C)C[C@H](N)c1cc(Cl)ccc1N.
What is the InChIKey of 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-chloroaniline?
The InChIKey is SZYTYFBWPIFYIR-NSHDSACASA-N. The full InChI is InChI=1S/C11H15ClN2/c1-7(2)5-11(14)9-6-8(12)3-4-10(9)13/h3-4,6,11H,1,5,13-14H2,2H3/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-chloroaniline?
2-[(1S)-1-amino-3-methylbut-3-enyl]-4-chloroaniline has a molecular weight of 210.71 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-chloroaniline is sourced from PubChem (CID 130997859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).