1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenylpropan-2-ol

C21H27NO3 — CID 46006889

IUPAC1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenylpropan-2-ol
SMILESCOc1ccc(CN(CC(O)Cc2ccccc2)C2CC2)cc1OC
InChIInChI=1S/C21H27NO3/c1-24-20-11-8-17(13-21(20)25-2)14-22(18-9-10-18)15-19(23)12-16-6-4-3-5-7-16/h3-8,11,13,18-19,23H,9-10,12,14-15H2,1-2H3
InChIKeyPEAVUISOPCVYSE-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.27
Rot. Bonds9

About 1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenylpropan-2-ol

1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenylpropan-2-ol (PubChem CID 46006889) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenylpropan-2-ol.

Molecular Properties

Compound Name1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenylpropan-2-ol
PubChem CID46006889
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenylpropan-2-ol
SMILESCOc1ccc(CN(CC(O)Cc2ccccc2)C2CC2)cc1OC
InChIInChI=1S/C21H27NO3/c1-24-20-11-8-17(13-21(20)25-2)14-22(18-9-10-18)15-19(23)12-16-6-4-3-5-7-16/h3-8,11,13,18-19,23H,9-10,12,14-15H2,1-2H3
InChIKeyPEAVUISOPCVYSE-UHFFFAOYSA-N
XLogP3.27
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[cyclopropyl-[(3-methylphenyl)methyl]amino]-3-phenylpropan-2-ol
CID 42837050
(2S)-1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93160983
(2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenylpropan-2-ol
CID 93160830
(2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol
CID 93160858
1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 46006888
2-[cyclopentyl-[(3,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 39401965
5-[[cyclopropyl(2-methylpropyl)amino]methyl]-2-methoxybenzoic acid
CID 65339032
(2S)-1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93160470
1-[cyclohexyl(ethyl)amino]-3-phenylpropan-2-ol
CID 112811309
1-[cyclopropyl-[(3-methylphenyl)methyl]amino]butan-2-ol
CID 24714412
1-[cyclopropyl-[(4-methylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 24714099
1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 46006860

Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenylpropan-2-ol?
The IUPAC name of 1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenylpropan-2-ol (CID 46006889) is 1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenylpropan-2-ol.
What is the SMILES notation for 1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenylpropan-2-ol?
The canonical SMILES for 1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenylpropan-2-ol is COc1ccc(CN(CC(O)Cc2ccccc2)C2CC2)cc1OC.
What is the InChIKey of 1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenylpropan-2-ol?
The InChIKey is PEAVUISOPCVYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-24-20-11-8-17(13-21(20)25-2)14-22(18-9-10-18)15-19(23)12-16-6-4-3-5-7-16/h3-8,11,13,18-19,23H,9-10,12,14-15H2,1-2H3.
What are the key properties of 1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenylpropan-2-ol?
1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenylpropan-2-ol has a molecular weight of 341.45 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenylpropan-2-ol is sourced from PubChem (CID 46006889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).