1,3-bis[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol

C21H30N2O3 — CID 71136549

IUPAC1,3-bis[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol
SMILESCOc1ccc([C@H](C)NCC(O)CN[C@@H](C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H30N2O3/c1-15(17-5-9-20(25-3)10-6-17)22-13-19(24)14-23-16(2)18-7-11-21(26-4)12-8-18/h5-12,15-16,19,22-24H,13-14H2,1-4H3/t15-,16-/m0/s1
InChIKeyZFLVJPNQWJOBLZ-HOTGVXAUSA-N
MW358.48 g/mol
LogP3.07
Rot. Bonds10

About 1,3-bis[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol

1,3-bis[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol (PubChem CID 71136549) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1,3-bis[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol
PubChem CID71136549
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name1,3-bis[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol
SMILESCOc1ccc([C@H](C)NCC(O)CN[C@@H](C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H30N2O3/c1-15(17-5-9-20(25-3)10-6-17)22-13-19(24)14-23-16(2)18-7-11-21(26-4)12-8-18/h5-12,15-16,19,22-24H,13-14H2,1-4H3/t15-,16-/m0/s1
InChIKeyZFLVJPNQWJOBLZ-HOTGVXAUSA-N
XLogP3.07
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxyphenyl)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]ethanol
CID 81347393
1-(4-methoxyphenyl)-2-(1-phenylethylamino)ethanol
CID 60766376
(2S)-1-(4-methoxyphenoxy)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 7025078
2-hydroxy-3-[1-(4-methoxyphenyl)ethylamino]propanamide
CID 106170555
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-1-(4-methoxyphenyl)ethanol
CID 81356620
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-methylbutan-1-amine
CID 81370465
methyl 3-[1-(4-methoxyphenyl)ethylamino]-2-methylpropanoate
CID 66244071
1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyrazol-1-ylpropan-2-ol
CID 81371484
ethane;N-ethyl-1-(4-methoxyphenyl)ethanamine
CID 143132018
1,3-bis[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 15470316
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 81371487
3-[1-(4-methoxyphenyl)ethylamino]propan-1-ol
CID 43206530

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol?
The IUPAC name of 1,3-bis[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol (CID 71136549) is 1,3-bis[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol.
What is the SMILES notation for 1,3-bis[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol?
The canonical SMILES for 1,3-bis[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol is COc1ccc([C@H](C)NCC(O)CN[C@@H](C)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1,3-bis[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol?
The InChIKey is ZFLVJPNQWJOBLZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-15(17-5-9-20(25-3)10-6-17)22-13-19(24)14-23-16(2)18-7-11-21(26-4)12-8-18/h5-12,15-16,19,22-24H,13-14H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of 1,3-bis[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol?
1,3-bis[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol has a molecular weight of 358.48 g/mol, XLogP of 3.07, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol is sourced from PubChem (CID 71136549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).