(2S)-1-[benzyl(propan-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol

C20H27NO2 — CID 125487705

IUPAC(2S)-1-[benzyl(propan-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol
SMILESCc1cccc(OC[C@@H](O)CN(Cc2ccccc2)C(C)C)c1
InChIInChI=1S/C20H27NO2/c1-16(2)21(13-18-9-5-4-6-10-18)14-19(22)15-23-20-11-7-8-17(3)12-20/h4-12,16,19,22H,13-15H2,1-3H3/t19-/m0/s1
InChIKeyNUVWEYBNTLUKAQ-IBGZPJMESA-N
MW313.44 g/mol
LogP3.65
Rot. Bonds8

About (2S)-1-[benzyl(propan-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol

(2S)-1-[benzyl(propan-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol (PubChem CID 125487705) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (2S)-1-[benzyl(propan-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[benzyl(propan-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol
PubChem CID125487705
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(2S)-1-[benzyl(propan-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol
SMILESCc1cccc(OC[C@@H](O)CN(Cc2ccccc2)C(C)C)c1
InChIInChI=1S/C20H27NO2/c1-16(2)21(13-18-9-5-4-6-10-18)14-19(22)15-23-20-11-7-8-17(3)12-20/h4-12,16,19,22H,13-15H2,1-3H3/t19-/m0/s1
InChIKeyNUVWEYBNTLUKAQ-IBGZPJMESA-N
XLogP3.65
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(dibenzylamino)-3-(3-methylphenoxy)propan-2-ol
CID 2916434
1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 24717307
2-[[2-hydroxy-3-(3-methylphenoxy)propyl]-propan-2-ylamino]acetamide
CID 110882260
(2S)-1-[(3-methylphenyl)methyl-propan-2-ylamino]-3-phenylpropan-2-ol
CID 93162276
1-(3-methylphenoxy)-3-[methyl(2-phenylethyl)amino]propan-2-ol
CID 117068437
(2R)-1-(3-methylphenoxy)-3-[methyl(2-phenylethyl)amino]propan-2-ol
CID 94391448
(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93163124
1-[benzyl(propan-2-yl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 24713905
(2R)-1-[[(2S)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 99732486
(2S)-1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol
CID 93162109
1-[(4-methoxyphenyl)methyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 24717291
(2R)-1-[[(2R)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 99732489

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl(propan-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[benzyl(propan-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol (CID 125487705) is (2S)-1-[benzyl(propan-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[benzyl(propan-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[benzyl(propan-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol is Cc1cccc(OC[C@@H](O)CN(Cc2ccccc2)C(C)C)c1.
What is the InChIKey of (2S)-1-[benzyl(propan-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol?
The InChIKey is NUVWEYBNTLUKAQ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H27NO2/c1-16(2)21(13-18-9-5-4-6-10-18)14-19(22)15-23-20-11-7-8-17(3)12-20/h4-12,16,19,22H,13-15H2,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-1-[benzyl(propan-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol?
(2S)-1-[benzyl(propan-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol has a molecular weight of 313.44 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[benzyl(propan-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol is sourced from PubChem (CID 125487705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).