(1R)-1-(3-chloro-4-methoxyphenyl)but-3-en-1-amine

C11H14ClNO — CID 170896629

IUPAC(1R)-1-(3-chloro-4-methoxyphenyl)but-3-en-1-amine
SMILESC=CC[C@@H](N)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C11H14ClNO/c1-3-4-10(13)8-5-6-11(14-2)9(12)7-8/h3,5-7,10H,1,4,13H2,2H3/t10-/m1/s1
InChIKeyBHGFNCCIHSKQKV-SNVBAGLBSA-N
MW211.69 g/mol
LogP2.92
Rot. Bonds4

About (1R)-1-(3-chloro-4-methoxyphenyl)but-3-en-1-amine

(1R)-1-(3-chloro-4-methoxyphenyl)but-3-en-1-amine (PubChem CID 170896629) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is (1R)-1-(3-chloro-4-methoxyphenyl)but-3-en-1-amine.

Molecular Properties

Compound Name(1R)-1-(3-chloro-4-methoxyphenyl)but-3-en-1-amine
PubChem CID170896629
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name(1R)-1-(3-chloro-4-methoxyphenyl)but-3-en-1-amine
SMILESC=CC[C@@H](N)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C11H14ClNO/c1-3-4-10(13)8-5-6-11(14-2)9(12)7-8/h3,5-7,10H,1,4,13H2,2H3/t10-/m1/s1
InChIKeyBHGFNCCIHSKQKV-SNVBAGLBSA-N
XLogP2.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine
CID 11521312
(2R)-2-amino-2-(3-chloro-4-methoxyphenyl)ethanol
CID 42579768
(1S)-1-(3-methoxy-4-methylphenyl)but-3-en-1-amine;hydrochloride
CID 171225026
4-(1-aminobut-3-enyl)-2-methoxyphenol
CID 55295606
4-[(1R)-1-aminobut-3-enyl]-2-chlorophenol
CID 55272146
1-(3-chloro-4-methoxyphenyl)pentan-1-amine
CID 43130948
3-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 6484258
(1R)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171215027
1-(3-chloro-4-methoxyphenyl)-2-(2-methoxyphenyl)ethanamine
CID 43318134
(1S)-1-(4-chloro-3-fluorophenyl)but-3-en-1-amine
CID 55272750
1-(3-bromo-4-chlorophenyl)but-3-en-1-amine
CID 79016120
3-amino-3-(3-chloro-4-methoxyphenyl)propanehydrazide
CID 116848735

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-chloro-4-methoxyphenyl)but-3-en-1-amine?
The IUPAC name of (1R)-1-(3-chloro-4-methoxyphenyl)but-3-en-1-amine (CID 170896629) is (1R)-1-(3-chloro-4-methoxyphenyl)but-3-en-1-amine.
What is the SMILES notation for (1R)-1-(3-chloro-4-methoxyphenyl)but-3-en-1-amine?
The canonical SMILES for (1R)-1-(3-chloro-4-methoxyphenyl)but-3-en-1-amine is C=CC[C@@H](N)c1ccc(OC)c(Cl)c1.
What is the InChIKey of (1R)-1-(3-chloro-4-methoxyphenyl)but-3-en-1-amine?
The InChIKey is BHGFNCCIHSKQKV-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H14ClNO/c1-3-4-10(13)8-5-6-11(14-2)9(12)7-8/h3,5-7,10H,1,4,13H2,2H3/t10-/m1/s1.
What are the key properties of (1R)-1-(3-chloro-4-methoxyphenyl)but-3-en-1-amine?
(1R)-1-(3-chloro-4-methoxyphenyl)but-3-en-1-amine has a molecular weight of 211.69 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-chloro-4-methoxyphenyl)but-3-en-1-amine is sourced from PubChem (CID 170896629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).