1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-(2-methyl-1-phenylpropoxy)propan-2-ol

C27H35NO2 — CID 20812659

IUPAC1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-(2-methyl-1-phenylpropoxy)propan-2-ol
SMILESCC(C)C(OCC(O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C27H35NO2/c1-20(2)26(23-11-6-5-7-12-23)30-19-25(29)18-28-27(3,4)17-21-14-15-22-10-8-9-13-24(22)16-21/h5-16,20,25-26,28-29H,17-19H2,1-4H3
InChIKeyIICXUBMRVLNRHY-UHFFFAOYSA-N
MW405.58 g/mol
LogP5.53
Rot. Bonds10

About 1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-(2-methyl-1-phenylpropoxy)propan-2-ol

1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-(2-methyl-1-phenylpropoxy)propan-2-ol (PubChem CID 20812659) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is 1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-(2-methyl-1-phenylpropoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-(2-methyl-1-phenylpropoxy)propan-2-ol
PubChem CID20812659
Molecular FormulaC27H35NO2
Molecular Weight405.58 g/mol
Exact Mass405.27
IUPAC Name1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-(2-methyl-1-phenylpropoxy)propan-2-ol
SMILESCC(C)C(OCC(O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C27H35NO2/c1-20(2)26(23-11-6-5-7-12-23)30-19-25(29)18-28-27(3,4)17-21-14-15-22-10-8-9-13-24(22)16-21/h5-16,20,25-26,28-29H,17-19H2,1-4H3
InChIKeyIICXUBMRVLNRHY-UHFFFAOYSA-N
XLogP5.53
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-(1-phenylpropan-2-yloxy)propan-2-ol
CID 46891320
(2R)-1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-[1-(4-methylphenyl)ethoxy]propan-2-ol;hydrochloride
CID 162331874
(2R)-1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-[1-(2-methylphenyl)ethoxy]propan-2-ol
CID 10222076
1-[1-(2,5-dichlorophenyl)ethoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol
CID 20812663
3-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]prop-2-ynoic acid
CID 11155032
4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-3,5-dimethylbenzoic acid
CID 67074830
4-[2-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]ethyl]benzoic acid
CID 59016809
(2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol
CID 46890831
(2R)-1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol
CID 71194922
5-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]pentanoic acid
CID 11488414
(2R)-1-[cyclopropyl-(2-methoxyphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol
CID 10113741
1-[(R)-cyclopropyl-(2-methoxyphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol
CID 142115313

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-(2-methyl-1-phenylpropoxy)propan-2-ol?
The IUPAC name of 1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-(2-methyl-1-phenylpropoxy)propan-2-ol (CID 20812659) is 1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-(2-methyl-1-phenylpropoxy)propan-2-ol.
What is the SMILES notation for 1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-(2-methyl-1-phenylpropoxy)propan-2-ol?
The canonical SMILES for 1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-(2-methyl-1-phenylpropoxy)propan-2-ol is CC(C)C(OCC(O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1.
What is the InChIKey of 1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-(2-methyl-1-phenylpropoxy)propan-2-ol?
The InChIKey is IICXUBMRVLNRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO2/c1-20(2)26(23-11-6-5-7-12-23)30-19-25(29)18-28-27(3,4)17-21-14-15-22-10-8-9-13-24(22)16-21/h5-16,20,25-26,28-29H,17-19H2,1-4H3.
What are the key properties of 1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-(2-methyl-1-phenylpropoxy)propan-2-ol?
1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-(2-methyl-1-phenylpropoxy)propan-2-ol has a molecular weight of 405.58 g/mol, XLogP of 5.53, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-(2-methyl-1-phenylpropoxy)propan-2-ol is sourced from PubChem (CID 20812659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).