3-(3,4-dimethoxy-5-phenylphenyl)butan-1-amine

C18H23NO2 — CID 82542986

IUPAC3-(3,4-dimethoxy-5-phenylphenyl)butan-1-amine
SMILESCOc1cc(C(C)CCN)cc(-c2ccccc2)c1OC
InChIInChI=1S/C18H23NO2/c1-13(9-10-19)15-11-16(14-7-5-4-6-8-14)18(21-3)17(12-15)20-2/h4-8,11-13H,9-10,19H2,1-3H3
InChIKeyCHNPDHUGYZCIIM-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.82
Rot. Bonds6

About 3-(3,4-dimethoxy-5-phenylphenyl)butan-1-amine

3-(3,4-dimethoxy-5-phenylphenyl)butan-1-amine (PubChem CID 82542986) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-(3,4-dimethoxy-5-phenylphenyl)butan-1-amine.

Molecular Properties

Compound Name3-(3,4-dimethoxy-5-phenylphenyl)butan-1-amine
PubChem CID82542986
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name3-(3,4-dimethoxy-5-phenylphenyl)butan-1-amine
SMILESCOc1cc(C(C)CCN)cc(-c2ccccc2)c1OC
InChIInChI=1S/C18H23NO2/c1-13(9-10-19)15-11-16(14-7-5-4-6-8-14)18(21-3)17(12-15)20-2/h4-8,11-13H,9-10,19H2,1-3H3
InChIKeyCHNPDHUGYZCIIM-UHFFFAOYSA-N
XLogP3.82
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-fluoro-4,5-dimethoxyphenyl)butan-1-amine
CID 117327114
2-(3,4-dimethoxy-5-phenylphenyl)ethanamine
CID 82038802
3-(3,4-dimethoxyphenyl)butan-1-amine
CID 3056378
3-(3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
CID 3056377
ethyl (3S)-3-amino-3-(3,4-dimethoxy-5-phenylphenyl)propanoate
CID 140935545
(1R)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171199597
3-[3-(3,4-dimethoxyphenyl)phenyl]butan-1-amine
CID 82542335
3-(3,4-dimethoxy-5-pyridin-3-ylphenyl)butanoic acid
CID 110447340
3-[3-methoxy-4-(methoxymethyl)phenyl]butan-1-amine
CID 117320551
3-(7-methoxy-1-benzofuran-5-yl)butan-1-amine
CID 117312696
3-[5-(2-methoxyphenyl)-3-pyridinyl]butan-1-amine
CID 82542720
3-[4-methoxy-3-(3-nitrophenyl)phenyl]butan-1-amine
CID 82542490

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxy-5-phenylphenyl)butan-1-amine?
The IUPAC name of 3-(3,4-dimethoxy-5-phenylphenyl)butan-1-amine (CID 82542986) is 3-(3,4-dimethoxy-5-phenylphenyl)butan-1-amine.
What is the SMILES notation for 3-(3,4-dimethoxy-5-phenylphenyl)butan-1-amine?
The canonical SMILES for 3-(3,4-dimethoxy-5-phenylphenyl)butan-1-amine is COc1cc(C(C)CCN)cc(-c2ccccc2)c1OC.
What is the InChIKey of 3-(3,4-dimethoxy-5-phenylphenyl)butan-1-amine?
The InChIKey is CHNPDHUGYZCIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-13(9-10-19)15-11-16(14-7-5-4-6-8-14)18(21-3)17(12-15)20-2/h4-8,11-13H,9-10,19H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxy-5-phenylphenyl)butan-1-amine?
3-(3,4-dimethoxy-5-phenylphenyl)butan-1-amine has a molecular weight of 285.39 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxy-5-phenylphenyl)butan-1-amine is sourced from PubChem (CID 82542986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).