(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutan-1-amine

C19H25NO3 — CID 58945877

IUPAC(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutan-1-amine
SMILESCOc1ccc([C@H](N)CCCOCc2ccccc2)cc1OC
InChIInChI=1S/C19H25NO3/c1-21-18-11-10-16(13-19(18)22-2)17(20)9-6-12-23-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,17H,6,9,12,14,20H2,1-2H3/t17-/m1/s1
InChIKeyVQUVCYUGXFEQLV-QGZVFWFLSA-N
MW315.41 g/mol
LogP3.70
Rot. Bonds9

About (1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutan-1-amine

(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutan-1-amine (PubChem CID 58945877) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutan-1-amine.

Molecular Properties

Compound Name(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutan-1-amine
PubChem CID58945877
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutan-1-amine
SMILESCOc1ccc([C@H](N)CCCOCc2ccccc2)cc1OC
InChIInChI=1S/C19H25NO3/c1-21-18-11-10-16(13-19(18)22-2)17(20)9-6-12-23-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,17H,6,9,12,14,20H2,1-2H3/t17-/m1/s1
InChIKeyVQUVCYUGXFEQLV-QGZVFWFLSA-N
XLogP3.70
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-4-phenylbutan-1-amine
CID 62606434
(1R)-1-(4-methoxy-3-phenylmethoxyphenyl)pentan-1-amine;hydrochloride
CID 171212991
(1R)-3-fluoro-1-(4-methoxy-3-phenylmethoxyphenyl)propan-1-amine
CID 171213002
(1R)-1-(3-methoxy-4-phenylmethoxyphenyl)hexan-1-amine;hydrochloride
CID 171214526
(1R)-1-(4-methoxy-3-phenylmethoxyphenyl)hexan-1-amine;hydrochloride
CID 171212993
(1R)-1-(4-methoxy-3-phenylmethoxyphenyl)pentane-1,5-diamine;hydrochloride
CID 171212979
(3R)-3-amino-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-ol;hydrochloride
CID 171213030
2-(3,4-dimethoxyphenyl)-4-phenylmethoxybutanal
CID 101441687
azane;(1R)-1-(4-methoxyphenyl)-3-phenylmethoxypropan-1-amine
CID 69422231
(1R)-4,4,4-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171214534
(1S)-4,4,4-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171234164
1-(3,4-dimethoxyphenyl)-5-methylhexan-1-amine
CID 83162187

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutan-1-amine?
The IUPAC name of (1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutan-1-amine (CID 58945877) is (1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutan-1-amine.
What is the SMILES notation for (1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutan-1-amine?
The canonical SMILES for (1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutan-1-amine is COc1ccc([C@H](N)CCCOCc2ccccc2)cc1OC.
What is the InChIKey of (1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutan-1-amine?
The InChIKey is VQUVCYUGXFEQLV-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H25NO3/c1-21-18-11-10-16(13-19(18)22-2)17(20)9-6-12-23-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,17H,6,9,12,14,20H2,1-2H3/t17-/m1/s1.
What are the key properties of (1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutan-1-amine?
(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutan-1-amine has a molecular weight of 315.41 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutan-1-amine is sourced from PubChem (CID 58945877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).