(2S)-1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol

C17H29NO2 — CID 93164988

IUPAC(2S)-1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
SMILESCc1ccccc1CN(C[C@H](O)COC(C)C)C(C)C
InChIInChI=1S/C17H29NO2/c1-13(2)18(11-17(19)12-20-14(3)4)10-16-9-7-6-8-15(16)5/h6-9,13-14,17,19H,10-12H2,1-5H3/t17-/m0/s1
InChIKeyQPPZAKASLLHNFE-KRWDZBQOSA-N
MW279.42 g/mol
LogP2.99
Rot. Bonds8

About (2S)-1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol

(2S)-1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol (PubChem CID 93164988) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is (2S)-1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
PubChem CID93164988
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name(2S)-1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
SMILESCc1ccccc1CN(C[C@H](O)COC(C)C)C(C)C
InChIInChI=1S/C17H29NO2/c1-13(2)18(11-17(19)12-20-14(3)4)10-16-9-7-6-8-15(16)5/h6-9,13-14,17,19H,10-12H2,1-5H3/t17-/m0/s1
InChIKeyQPPZAKASLLHNFE-KRWDZBQOSA-N
XLogP2.99
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol
CID 93164993
1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol
CID 46007981
1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
CID 24713571
(2R)-1-[[(2R)-butan-2-yl]-[(2-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 99732501
(2R)-1-[[(2R)-butan-2-yl]-[(2-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 98628517
1-[benzyl(butan-2-yl)amino]-3-propan-2-yloxypropan-2-ol
CID 24713906
(2R)-1-[(2-fluorophenyl)methyl-propan-2-ylamino]-3-phenoxypropan-2-ol
CID 93164345
(2R)-1-[(4-fluorophenyl)methyl-propan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol
CID 93164105
1-(N-phenylanilino)-3-propan-2-yloxypropan-2-ol
CID 53355364
(2R)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93164699
1-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 78845798
1-[benzyl-(2-hydroxy-1-phenylethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 167933634

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of (2S)-1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol (CID 93164988) is (2S)-1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for (2S)-1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for (2S)-1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol is Cc1ccccc1CN(C[C@H](O)COC(C)C)C(C)C.
What is the InChIKey of (2S)-1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol?
The InChIKey is QPPZAKASLLHNFE-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H29NO2/c1-13(2)18(11-17(19)12-20-14(3)4)10-16-9-7-6-8-15(16)5/h6-9,13-14,17,19H,10-12H2,1-5H3/t17-/m0/s1.
What are the key properties of (2S)-1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol?
(2S)-1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 279.42 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 93164988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).