(2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]pentan-2-ol

C20H27NO2 — CID 93162073

IUPAC(2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]pentan-2-ol
SMILESCCC[C@H](O)CN(Cc1ccccc1)Cc1cccc(OC)c1
InChIInChI=1S/C20H27NO2/c1-3-8-19(22)16-21(14-17-9-5-4-6-10-17)15-18-11-7-12-20(13-18)23-2/h4-7,9-13,19,22H,3,8,14-16H2,1-2H3/t19-/m0/s1
InChIKeyPLTVHDZGHPNAED-IBGZPJMESA-N
MW313.44 g/mol
LogP3.86
Rot. Bonds9

About (2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]pentan-2-ol

(2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]pentan-2-ol (PubChem CID 93162073) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]pentan-2-ol.

Molecular Properties

Compound Name(2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]pentan-2-ol
PubChem CID93162073
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]pentan-2-ol
SMILESCCC[C@H](O)CN(Cc1ccccc1)Cc1cccc(OC)c1
InChIInChI=1S/C20H27NO2/c1-3-8-19(22)16-21(14-17-9-5-4-6-10-17)15-18-11-7-12-20(13-18)23-2/h4-7,9-13,19,22H,3,8,14-16H2,1-2H3/t19-/m0/s1
InChIKeyPLTVHDZGHPNAED-IBGZPJMESA-N
XLogP3.86
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93162067
[3-[benzyl-[(3-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 46007143
1-(3-methoxyphenyl)pentan-2-ol
CID 61261615
1-[benzyl-[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 132585804
N-benzyl-N-[(3-methoxyphenyl)methyl]ethanamine
CID 70971804
1-[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]pentan-2-ol
CID 24713843
1-[benzyl(2-methoxyethyl)amino]pentan-2-ol
CID 24713640
1-[(4-methoxyphenyl)methyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 24717291
1-[benzyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 46007135
(2S)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]butan-2-ol
CID 93162876
(2S)-1-(4-methoxyphenoxy)-3-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol
CID 93162938
(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol
CID 93162945

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]pentan-2-ol?
The IUPAC name of (2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]pentan-2-ol (CID 93162073) is (2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]pentan-2-ol.
What is the SMILES notation for (2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]pentan-2-ol?
The canonical SMILES for (2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]pentan-2-ol is CCC[C@H](O)CN(Cc1ccccc1)Cc1cccc(OC)c1.
What is the InChIKey of (2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]pentan-2-ol?
The InChIKey is PLTVHDZGHPNAED-IBGZPJMESA-N. The full InChI is InChI=1S/C20H27NO2/c1-3-8-19(22)16-21(14-17-9-5-4-6-10-17)15-18-11-7-12-20(13-18)23-2/h4-7,9-13,19,22H,3,8,14-16H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]pentan-2-ol?
(2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]pentan-2-ol has a molecular weight of 313.44 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]pentan-2-ol is sourced from PubChem (CID 93162073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).