1-(3-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-amine

C14H22ClNO2 — CID 62601776

IUPAC1-(3-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-amine
SMILESCOc1cc(C(N)CCC(C)C)cc(Cl)c1OC
InChIInChI=1S/C14H22ClNO2/c1-9(2)5-6-12(16)10-7-11(15)14(18-4)13(8-10)17-3/h7-9,12H,5-6,16H2,1-4H3
InChIKeyWXZMTPRTFHEZPR-UHFFFAOYSA-N
MW271.79 g/mol
LogP3.79
Rot. Bonds6

About 1-(3-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-amine

1-(3-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-amine (PubChem CID 62601776) has the molecular formula C14H22ClNO2 and a molecular weight of 271.79 g/mol. Its IUPAC name is 1-(3-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-amine.

Molecular Properties

Compound Name1-(3-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-amine
PubChem CID62601776
Molecular FormulaC14H22ClNO2
Molecular Weight271.79 g/mol
Exact Mass271.13
IUPAC Name1-(3-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-amine
SMILESCOc1cc(C(N)CCC(C)C)cc(Cl)c1OC
InChIInChI=1S/C14H22ClNO2/c1-9(2)5-6-12(16)10-7-11(15)14(18-4)13(8-10)17-3/h7-9,12H,5-6,16H2,1-4H3
InChIKeyWXZMTPRTFHEZPR-UHFFFAOYSA-N
XLogP3.79
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-4-methyl-1-(3,4,5-trimethoxyphenyl)pentan-1-amine
CID 171219160
1-(3-chloro-4,5-dimethoxyphenyl)pent-4-yn-1-amine
CID 63655288
1-(3-chloro-4,5-dimethoxyphenyl)-4-methoxy-4-methylpentan-1-amine
CID 103035615
1-(3,5-dichloro-4-methoxyphenyl)butan-1-amine
CID 82550774
3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid
CID 170872581
4-[(1S)-1-amino-4-methylpentyl]-2,6-dimethoxyphenol;hydrochloride
CID 171219344
1-(3-chloro-4,5-dimethoxyphenyl)-2-phenylethanamine
CID 60955928
(1R)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171199597
1-(3-chloro-4,5-dimethoxyphenyl)-3-(1-methylimidazol-2-yl)propan-1-amine
CID 114530018
(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentan-1-amine
CID 171234593
1-(3-chloro-4,5-dimethoxyphenyl)-2-(3-fluorophenyl)ethanamine
CID 60955806
4-[(1S)-1-amino-4-methylpentyl]-2-bromo-6-methoxyphenol;hydrochloride
CID 171226160

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-amine?
The IUPAC name of 1-(3-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-amine (CID 62601776) is 1-(3-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-amine.
What is the SMILES notation for 1-(3-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-amine?
The canonical SMILES for 1-(3-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-amine is COc1cc(C(N)CCC(C)C)cc(Cl)c1OC.
What is the InChIKey of 1-(3-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-amine?
The InChIKey is WXZMTPRTFHEZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2/c1-9(2)5-6-12(16)10-7-11(15)14(18-4)13(8-10)17-3/h7-9,12H,5-6,16H2,1-4H3.
What are the key properties of 1-(3-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-amine?
1-(3-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-amine has a molecular weight of 271.79 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-amine is sourced from PubChem (CID 62601776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).