N-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)butan-1-amine

C21H29NO2 — CID 141000405

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)butan-1-amine
SMILESCCCCN(CCc1ccccc1)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H29NO2/c1-4-5-14-22(15-13-18-9-7-6-8-10-18)17-19-11-12-20(23-2)21(16-19)24-3/h6-12,16H,4-5,13-15,17H2,1-3H3
InChIKeyYKYAYFMLXDMRHI-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.55
Rot. Bonds10

About N-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)butan-1-amine

N-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)butan-1-amine (PubChem CID 141000405) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)butan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)butan-1-amine
PubChem CID141000405
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)butan-1-amine
SMILESCCCCN(CCc1ccccc1)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H29NO2/c1-4-5-14-22(15-13-18-9-7-6-8-10-18)17-19-11-12-20(23-2)21(16-19)24-3/h6-12,16H,4-5,13-15,17H2,1-3H3
InChIKeyYKYAYFMLXDMRHI-UHFFFAOYSA-N
XLogP4.55
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-phenylethanamine
CID 2845777
N'-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine
CID 120912637
N-(2-bromoethyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 80680489
N-benzyl-N-[(2,5-dimethoxyphenyl)methyl]butan-1-amine
CID 2244864
N-[(4-butyl-2-phenyl-1H-imidazol-5-yl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylmethanamine
CID 69301404
N-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-chloroethyl)butan-1-amine
CID 63389227
N-(2-bromoethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-amine
CID 80672187
N-benzyl-N-propylbutan-1-amine;ethane
CID 143530424
N-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylbutan-1-amine
CID 60688736
N-benzyl-N-[(4-methoxy-2,3-dimethylphenyl)methyl]butan-1-amine
CID 2244814
N-[[4-[[bis(2-phenylethyl)amino]methyl]phenyl]methyl]-2-phenyl-N-(2-phenylethyl)ethanamine
CID 59482591
N-ethyl-N-[2-(4-fluoro-3-methoxyphenyl)ethyl]-2-phenylethanamine
CID 14901820

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)butan-1-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)butan-1-amine (CID 141000405) is N-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)butan-1-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)butan-1-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)butan-1-amine is CCCCN(CCc1ccccc1)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)butan-1-amine?
The InChIKey is YKYAYFMLXDMRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-4-5-14-22(15-13-18-9-7-6-8-10-18)17-19-11-12-20(23-2)21(16-19)24-3/h6-12,16H,4-5,13-15,17H2,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)butan-1-amine?
N-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)butan-1-amine has a molecular weight of 327.47 g/mol, XLogP of 4.55, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)butan-1-amine is sourced from PubChem (CID 141000405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).