N-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylpropan-1-amine

C21H29NO2 — CID 54804537

IUPACN-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylpropan-1-amine
SMILESCCCCOc1ccc(CNCCCc2ccccc2)cc1OC
InChIInChI=1S/C21H29NO2/c1-3-4-15-24-20-13-12-19(16-21(20)23-2)17-22-14-8-11-18-9-6-5-7-10-18/h5-7,9-10,12-13,16,22H,3-4,8,11,14-15,17H2,1-2H3
InChIKeyXHFKBSXDWHRXTC-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.60
Rot. Bonds11

About N-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylpropan-1-amine

N-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylpropan-1-amine (PubChem CID 54804537) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is N-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylpropan-1-amine
PubChem CID54804537
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC NameN-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylpropan-1-amine
SMILESCCCCOc1ccc(CNCCCc2ccccc2)cc1OC
InChIInChI=1S/C21H29NO2/c1-3-4-15-24-20-13-12-19(16-21(20)23-2)17-22-14-8-11-18-9-6-5-7-10-18/h5-7,9-10,12-13,16,22H,3-4,8,11,14-15,17H2,1-2H3
InChIKeyXHFKBSXDWHRXTC-UHFFFAOYSA-N
XLogP4.60
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]heptan-1-amine;hydrochloride
CID 17333184
N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805178
3-methoxy-N-[(3-methoxy-4-pentoxyphenyl)methyl]propan-1-amine
CID 54849470
N-[(3-methoxy-4-octoxyphenyl)methyl]propan-1-amine
CID 54804945
N-[(4-heptoxy-3-methoxyphenyl)methyl]propan-1-amine
CID 43278628
N-[(3-methoxy-4-nonoxyphenyl)methyl]propan-1-amine
CID 83951182
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine
CID 57403137
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]ethanol;hydrochloride
CID 17333168
2-(4-fluorophenyl)-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]ethanamine
CID 4724668
2-methoxy-4-[(3-phenylpropylamino)methyl]phenol
CID 28646730
3-butoxy-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 17207562
N-[(3-methoxy-4-pentoxyphenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 54807529

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylpropan-1-amine?
The IUPAC name of N-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylpropan-1-amine (CID 54804537) is N-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylpropan-1-amine.
What is the SMILES notation for N-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylpropan-1-amine?
The canonical SMILES for N-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylpropan-1-amine is CCCCOc1ccc(CNCCCc2ccccc2)cc1OC.
What is the InChIKey of N-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylpropan-1-amine?
The InChIKey is XHFKBSXDWHRXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-3-4-15-24-20-13-12-19(16-21(20)23-2)17-22-14-8-11-18-9-6-5-7-10-18/h5-7,9-10,12-13,16,22H,3-4,8,11,14-15,17H2,1-2H3.
What are the key properties of N-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylpropan-1-amine?
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylpropan-1-amine has a molecular weight of 327.47 g/mol, XLogP of 4.60, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylpropan-1-amine is sourced from PubChem (CID 54804537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).