(2S)-1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol

C21H27NO4 — CID 93160470

IUPAC(2S)-1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol
SMILESCOc1cc(CN(C[C@H](O)COc2ccccc2)C2CC2)cc(OC)c1
InChIInChI=1S/C21H27NO4/c1-24-20-10-16(11-21(12-20)25-2)13-22(17-8-9-17)14-18(23)15-26-19-6-4-3-5-7-19/h3-7,10-12,17-18,23H,8-9,13-15H2,1-2H3/t18-/m0/s1
InChIKeyFQCVVLILBOQHQP-SFHVURJKSA-N
MW357.45 g/mol
LogP3.11
Rot. Bonds10

About (2S)-1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol

(2S)-1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol (PubChem CID 93160470) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is (2S)-1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol
PubChem CID93160470
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name(2S)-1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol
SMILESCOc1cc(CN(C[C@H](O)COc2ccccc2)C2CC2)cc(OC)c1
InChIInChI=1S/C21H27NO4/c1-24-20-10-16(11-21(12-20)25-2)13-22(17-8-9-17)14-18(23)15-26-19-6-4-3-5-7-19/h3-7,10-12,17-18,23H,8-9,13-15H2,1-2H3/t18-/m0/s1
InChIKeyFQCVVLILBOQHQP-SFHVURJKSA-N
XLogP3.11
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 24713068
(2S)-1-[benzyl-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-3-phenoxypropan-2-ol
CID 57027143
(2S)-1-[(3,5-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-phenoxypropan-2-ol
CID 93160404
1-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007609
1-(4-chlorophenoxy)-3-[cyclopropyl-[(2-methoxyphenyl)methyl]amino]propan-2-ol
CID 46007702
1-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 24714107
(2R)-1-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93163972
1-[benzyl-[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 132585804
1-[cyclobutyl(methyl)amino]-3-phenoxypropan-2-ol
CID 111488962
1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 46029393
1-[(1-ethylpiperidin-4-yl)-methylamino]-3-phenoxypropan-2-ol
CID 111106340
3-[[benzyl(cyclopropyl)amino]methyl]-5-methoxyaniline
CID 81145623

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol (CID 93160470) is (2S)-1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol is COc1cc(CN(C[C@H](O)COc2ccccc2)C2CC2)cc(OC)c1.
What is the InChIKey of (2S)-1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol?
The InChIKey is FQCVVLILBOQHQP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27NO4/c1-24-20-10-16(11-21(12-20)25-2)13-22(17-8-9-17)14-18(23)15-26-19-6-4-3-5-7-19/h3-7,10-12,17-18,23H,8-9,13-15H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol?
(2S)-1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol has a molecular weight of 357.45 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 93160470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).