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

C13H20ClNO2 — CID 171221545

IUPAC(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylbutan-1-amine
SMILESCOc1ccc([C@@H](N)CC(C)C)c(Cl)c1OC
InChIInChI=1S/C13H20ClNO2/c1-8(2)7-10(15)9-5-6-11(16-3)13(17-4)12(9)14/h5-6,8,10H,7,15H2,1-4H3/t10-/m0/s1
InChIKeyPVPHUADYSURFAS-JTQLQIEISA-N
MW257.76 g/mol
LogP3.40
Rot. Bonds5

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

(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylbutan-1-amine (PubChem CID 171221545) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is (1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylbutan-1-amine
PubChem CID171221545
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylbutan-1-amine
SMILESCOc1ccc([C@@H](N)CC(C)C)c(Cl)c1OC
InChIInChI=1S/C13H20ClNO2/c1-8(2)7-10(15)9-5-6-11(16-3)13(17-4)12(9)14/h5-6,8,10H,7,15H2,1-4H3/t10-/m0/s1
InChIKeyPVPHUADYSURFAS-JTQLQIEISA-N
XLogP3.40
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(2-chloro-3,4-dimethoxyphenyl)-4-methylpentan-1-ol
CID 63630961
(1R)-1-(4-methoxynaphthalen-1-yl)-3-methylbutan-1-amine;hydrochloride
CID 171213236
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
CID 171221538
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
(1R)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 171202005
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride
CID 171221531
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2-cyclopropylethanamine;hydrochloride
CID 171221548
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)pent-4-en-1-amine
CID 171221566
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoroethanamine
CID 171247035
1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene
CID 174509995
(1R,2S)-1-amino-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylpentan-2-ol;hydrochloride
CID 171261628
(1R)-4-methyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine
CID 171199872

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylbutan-1-amine?
The IUPAC name of (1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylbutan-1-amine (CID 171221545) is (1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylbutan-1-amine.
What is the SMILES notation for (1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylbutan-1-amine?
The canonical SMILES for (1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylbutan-1-amine is COc1ccc([C@@H](N)CC(C)C)c(Cl)c1OC.
What is the InChIKey of (1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylbutan-1-amine?
The InChIKey is PVPHUADYSURFAS-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-8(2)7-10(15)9-5-6-11(16-3)13(17-4)12(9)14/h5-6,8,10H,7,15H2,1-4H3/t10-/m0/s1.
What are the key properties of (1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylbutan-1-amine?
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylbutan-1-amine has a molecular weight of 257.76 g/mol, XLogP of 3.40, 5 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)-3-methylbutan-1-amine is sourced from PubChem (CID 171221545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).