1-[3-(cyclohexylmethylamino)phenyl]-2,2-dideuteriobutan-1-ol

C17H27NO — CID 90337050

IUPAC1-[3-(cyclohexylmethylamino)phenyl]-2,2-dideuteriobutan-1-ol
SMILES[2H]C([2H])(CC)C(O)c1cccc(NCC2CCCCC2)c1
InChIInChI=1S/C17H27NO/c1-2-7-17(19)15-10-6-11-16(12-15)18-13-14-8-4-3-5-9-14/h6,10-12,14,17-19H,2-5,7-9,13H2,1H3/i7D2
InChIKeyAQORMUDFUMWGNO-RJSZUWSASA-N
MW263.42 g/mol
LogP4.51
Rot. Bonds6

About 1-[3-(cyclohexylmethylamino)phenyl]-2,2-dideuteriobutan-1-ol

1-[3-(cyclohexylmethylamino)phenyl]-2,2-dideuteriobutan-1-ol (PubChem CID 90337050) has the molecular formula C17H27NO and a molecular weight of 263.42 g/mol. Its IUPAC name is 1-[3-(cyclohexylmethylamino)phenyl]-2,2-dideuteriobutan-1-ol.

Molecular Properties

Compound Name1-[3-(cyclohexylmethylamino)phenyl]-2,2-dideuteriobutan-1-ol
PubChem CID90337050
Molecular FormulaC17H27NO
Molecular Weight263.42 g/mol
Exact Mass263.22
IUPAC Name1-[3-(cyclohexylmethylamino)phenyl]-2,2-dideuteriobutan-1-ol
SMILES[2H]C([2H])(CC)C(O)c1cccc(NCC2CCCCC2)c1
InChIInChI=1S/C17H27NO/c1-2-7-17(19)15-10-6-11-16(12-15)18-13-14-8-4-3-5-9-14/h6,10-12,14,17-19H,2-5,7-9,13H2,1H3/i7D2
InChIKeyAQORMUDFUMWGNO-RJSZUWSASA-N
XLogP4.51
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-[3-(cyclohexylmethylamino)phenyl]-2-methylpropan-1-ol
CID 59316933
3-[3-(cyclohexylmethylamino)phenyl]-3-hydroxy-2-methylpropanenitrile
CID 67296430
1-[3-(cyclohexylmethylamino)phenyl]butan-2-ol
CID 90045587
3-butoxy-N-(cyclohexylmethyl)aniline
CID 54800630
N-(cyclooctylmethyl)-3-methylaniline
CID 114207672
tert-butyl N-[1-[3-(cyclohexylmethylamino)phenyl]-3,3-dideuterio-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 141261361
1-N-(cycloheptylmethyl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115376208
N-(cyclobutylmethyl)-3-methylaniline
CID 65459852
N-[3-(3,3-dideuterio-1-hydroxybutyl)phenyl]cyclohexanecarboxamide
CID 90337055
3-(cyclohexylmethylamino)-N,N-diethylbenzamide
CID 43081416
N-(cyclohexylmethyl)-3-[(dimethylamino)methyl]aniline
CID 43435745
ethyl 3-(cyclopentylmethylamino)benzoate
CID 62070865

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclohexylmethylamino)phenyl]-2,2-dideuteriobutan-1-ol?
The IUPAC name of 1-[3-(cyclohexylmethylamino)phenyl]-2,2-dideuteriobutan-1-ol (CID 90337050) is 1-[3-(cyclohexylmethylamino)phenyl]-2,2-dideuteriobutan-1-ol.
What is the SMILES notation for 1-[3-(cyclohexylmethylamino)phenyl]-2,2-dideuteriobutan-1-ol?
The canonical SMILES for 1-[3-(cyclohexylmethylamino)phenyl]-2,2-dideuteriobutan-1-ol is [2H]C([2H])(CC)C(O)c1cccc(NCC2CCCCC2)c1.
What is the InChIKey of 1-[3-(cyclohexylmethylamino)phenyl]-2,2-dideuteriobutan-1-ol?
The InChIKey is AQORMUDFUMWGNO-RJSZUWSASA-N. The full InChI is InChI=1S/C17H27NO/c1-2-7-17(19)15-10-6-11-16(12-15)18-13-14-8-4-3-5-9-14/h6,10-12,14,17-19H,2-5,7-9,13H2,1H3/i7D2.
What are the key properties of 1-[3-(cyclohexylmethylamino)phenyl]-2,2-dideuteriobutan-1-ol?
1-[3-(cyclohexylmethylamino)phenyl]-2,2-dideuteriobutan-1-ol has a molecular weight of 263.42 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclohexylmethylamino)phenyl]-2,2-dideuteriobutan-1-ol is sourced from PubChem (CID 90337050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).