3-(4-butoxyphenyl)-2-(4-methoxy-2-methylphenyl)propan-1-amine

C21H29NO2 — CID 83974227

IUPAC3-(4-butoxyphenyl)-2-(4-methoxy-2-methylphenyl)propan-1-amine
SMILESCCCCOc1ccc(CC(CN)c2ccc(OC)cc2C)cc1
InChIInChI=1S/C21H29NO2/c1-4-5-12-24-19-8-6-17(7-9-19)14-18(15-22)21-11-10-20(23-3)13-16(21)2/h6-11,13,18H,4-5,12,14-15,22H2,1-3H3
InChIKeyUJIKFMSMOUMLTC-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.47
Rot. Bonds9

About 3-(4-butoxyphenyl)-2-(4-methoxy-2-methylphenyl)propan-1-amine

3-(4-butoxyphenyl)-2-(4-methoxy-2-methylphenyl)propan-1-amine (PubChem CID 83974227) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-2-(4-methoxy-2-methylphenyl)propan-1-amine.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-2-(4-methoxy-2-methylphenyl)propan-1-amine
PubChem CID83974227
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name3-(4-butoxyphenyl)-2-(4-methoxy-2-methylphenyl)propan-1-amine
SMILESCCCCOc1ccc(CC(CN)c2ccc(OC)cc2C)cc1
InChIInChI=1S/C21H29NO2/c1-4-5-12-24-19-8-6-17(7-9-19)14-18(15-22)21-11-10-20(23-3)13-16(21)2/h6-11,13,18H,4-5,12,14-15,22H2,1-3H3
InChIKeyUJIKFMSMOUMLTC-UHFFFAOYSA-N
XLogP4.47
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-butoxyphenyl)-2-(4-methoxy-2-methylphenyl)propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-butoxy-4-methoxyphenyl)-2-(2,4-dimethylphenyl)propan-1-amine
CID 83972849
4-[3-amino-2-(4-methoxy-2-methylphenyl)propyl]-2-methoxyphenol
CID 83974199
2-(2-methoxy-5-methylphenyl)-3-(4-propoxyphenyl)propan-1-amine
CID 83974613
3-[3-amino-2-(4-methoxy-2-methylphenyl)propyl]phenol
CID 83974181
2-(3-methoxyphenyl)-3-(4-propoxyphenyl)propan-1-amine
CID 83972609
2-(4-methoxy-2-methylphenyl)-3-(4-methoxy-3-propan-2-yloxyphenyl)propan-1-amine
CID 83974204
2-(2,4-difluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine
CID 112539034
2-(2,4-dimethylphenyl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine
CID 83972858
2-[4-[1-amino-3-(4-heptoxyphenyl)propan-2-yl]phenyl]-3-(4-heptoxyphenyl)propan-1-amine
CID 19885129
3-(2,6-dichlorophenyl)-2-(4-methoxy-2-methylphenyl)propan-1-amine
CID 83974179
2-(2-fluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine
CID 83975523
2-(3-ethoxyphenyl)-3-(4-pentoxyphenyl)propan-1-amine
CID 83973282

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-2-(4-methoxy-2-methylphenyl)propan-1-amine?
The IUPAC name of 3-(4-butoxyphenyl)-2-(4-methoxy-2-methylphenyl)propan-1-amine (CID 83974227) is 3-(4-butoxyphenyl)-2-(4-methoxy-2-methylphenyl)propan-1-amine.
What is the SMILES notation for 3-(4-butoxyphenyl)-2-(4-methoxy-2-methylphenyl)propan-1-amine?
The canonical SMILES for 3-(4-butoxyphenyl)-2-(4-methoxy-2-methylphenyl)propan-1-amine is CCCCOc1ccc(CC(CN)c2ccc(OC)cc2C)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-2-(4-methoxy-2-methylphenyl)propan-1-amine?
The InChIKey is UJIKFMSMOUMLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-4-5-12-24-19-8-6-17(7-9-19)14-18(15-22)21-11-10-20(23-3)13-16(21)2/h6-11,13,18H,4-5,12,14-15,22H2,1-3H3.
What are the key properties of 3-(4-butoxyphenyl)-2-(4-methoxy-2-methylphenyl)propan-1-amine?
3-(4-butoxyphenyl)-2-(4-methoxy-2-methylphenyl)propan-1-amine has a molecular weight of 327.47 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-2-(4-methoxy-2-methylphenyl)propan-1-amine is sourced from PubChem (CID 83974227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).