(1S)-1-(2-chloro-3,4-dimethoxyphenyl)pent-4-en-1-amine

C13H18ClNO2 — CID 171221566

IUPAC(1S)-1-(2-chloro-3,4-dimethoxyphenyl)pent-4-en-1-amine
SMILESC=CCC[C@H](N)c1ccc(OC)c(OC)c1Cl
InChIInChI=1S/C13H18ClNO2/c1-4-5-6-10(15)9-7-8-11(16-2)13(17-3)12(9)14/h4,7-8,10H,1,5-6,15H2,2-3H3/t10-/m0/s1
InChIKeyBGQAINCZJFSEED-JTQLQIEISA-N
MW255.74 g/mol
LogP3.32
Rot. Bonds6

About (1S)-1-(2-chloro-3,4-dimethoxyphenyl)pent-4-en-1-amine

(1S)-1-(2-chloro-3,4-dimethoxyphenyl)pent-4-en-1-amine (PubChem CID 171221566) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is (1S)-1-(2-chloro-3,4-dimethoxyphenyl)pent-4-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(2-chloro-3,4-dimethoxyphenyl)pent-4-en-1-amine
PubChem CID171221566
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name(1S)-1-(2-chloro-3,4-dimethoxyphenyl)pent-4-en-1-amine
SMILESC=CCC[C@H](N)c1ccc(OC)c(OC)c1Cl
InChIInChI=1S/C13H18ClNO2/c1-4-5-6-10(15)9-7-8-11(16-2)13(17-3)12(9)14/h4,7-8,10H,1,5-6,15H2,2-3H3/t10-/m0/s1
InChIKeyBGQAINCZJFSEED-JTQLQIEISA-N
XLogP3.32
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
CID 171221538
(1R)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 171202005
1-(2-methoxyphenyl)pent-4-en-1-amine
CID 15884723
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride
CID 171221531
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylbutan-1-amine
CID 171221545
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2-cyclopropylethanamine;hydrochloride
CID 171221548
(1R)-1-(2,5-dimethoxyphenyl)pent-4-en-1-amine;hydrochloride
CID 171200247
(1R)-1-(4-bromo-2-methoxyphenyl)pent-4-en-1-amine
CID 171204809
1-(2,3-dichloro-4-methoxyphenyl)propane-1,3-diamine
CID 116932842
(1S)-1-(3,4,5-trimethoxyphenyl)pent-4-en-1-amine
CID 171219154
3-amino-3-(2,3-dichloro-4-methoxyphenyl)propane-1-thiol
CID 116831304
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-3,4-dimethoxyphenyl)pent-4-en-1-amine?
The IUPAC name of (1S)-1-(2-chloro-3,4-dimethoxyphenyl)pent-4-en-1-amine (CID 171221566) is (1S)-1-(2-chloro-3,4-dimethoxyphenyl)pent-4-en-1-amine.
What is the SMILES notation for (1S)-1-(2-chloro-3,4-dimethoxyphenyl)pent-4-en-1-amine?
The canonical SMILES for (1S)-1-(2-chloro-3,4-dimethoxyphenyl)pent-4-en-1-amine is C=CCC[C@H](N)c1ccc(OC)c(OC)c1Cl.
What is the InChIKey of (1S)-1-(2-chloro-3,4-dimethoxyphenyl)pent-4-en-1-amine?
The InChIKey is BGQAINCZJFSEED-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-4-5-6-10(15)9-7-8-11(16-2)13(17-3)12(9)14/h4,7-8,10H,1,5-6,15H2,2-3H3/t10-/m0/s1.
What are the key properties of (1S)-1-(2-chloro-3,4-dimethoxyphenyl)pent-4-en-1-amine?
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)pent-4-en-1-amine has a molecular weight of 255.74 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chloro-3,4-dimethoxyphenyl)pent-4-en-1-amine is sourced from PubChem (CID 171221566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).