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

C21H29NO2 — CID 46007981

IUPAC1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol
SMILESCc1ccccc1CN(CC(O)COCc1ccccc1)C(C)C
InChIInChI=1S/C21H29NO2/c1-17(2)22(13-20-12-8-7-9-18(20)3)14-21(23)16-24-15-19-10-5-4-6-11-19/h4-12,17,21,23H,13-16H2,1-3H3
InChIKeyKWGJWJICWZRSCK-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.78
Rot. Bonds9

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

1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol (PubChem CID 46007981) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol
PubChem CID46007981
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol
SMILESCc1ccccc1CN(CC(O)COCc1ccccc1)C(C)C
InChIInChI=1S/C21H29NO2/c1-17(2)22(13-20-12-8-7-9-18(20)3)14-21(23)16-24-15-19-10-5-4-6-11-19/h4-12,17,21,23H,13-16H2,1-3H3
InChIKeyKWGJWJICWZRSCK-UHFFFAOYSA-N
XLogP3.78
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.78
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
(2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93164962
(2S)-1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
CID 93164988
1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol
CID 42682374
(2S)-1-[[(2S)-butan-2-yl]-[(2,5-dimethylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93164703
(2S)-1-[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93162353
1-[benzyl(propan-2-yl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 24713905
(2R)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol
CID 7419693
1-[butan-2-yl-[(4-methylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 46007544
(2R)-1-[benzyl(propan-2-yl)amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol
CID 7832325
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of 1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol (CID 46007981) is 1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for 1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for 1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol is Cc1ccccc1CN(CC(O)COCc1ccccc1)C(C)C.
What is the InChIKey of 1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol?
The InChIKey is KWGJWJICWZRSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-17(2)22(13-20-12-8-7-9-18(20)3)14-21(23)16-24-15-19-10-5-4-6-11-19/h4-12,17,21,23H,13-16H2,1-3H3.
What are the key properties of 1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol?
1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol has a molecular weight of 327.47 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 46007981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).