2-(cyclohexylmethyl)-3-[(3,3-dimethyl-1-phenylbutyl)amino]propan-1-ol

C22H37NO — CID 166383585

IUPAC2-(cyclohexylmethyl)-3-[(3,3-dimethyl-1-phenylbutyl)amino]propan-1-ol
SMILESCC(C)(C)CC(NCC(CO)CC1CCCCC1)c1ccccc1
InChIInChI=1S/C22H37NO/c1-22(2,3)15-21(20-12-8-5-9-13-20)23-16-19(17-24)14-18-10-6-4-7-11-18/h5,8-9,12-13,18-19,21,23-24H,4,6-7,10-11,14-17H2,1-3H3
InChIKeySOEWBIRBXWMPLK-UHFFFAOYSA-N
MW331.54 g/mol
LogP5.33
Rot. Bonds8

About 2-(cyclohexylmethyl)-3-[(3,3-dimethyl-1-phenylbutyl)amino]propan-1-ol

2-(cyclohexylmethyl)-3-[(3,3-dimethyl-1-phenylbutyl)amino]propan-1-ol (PubChem CID 166383585) has the molecular formula C22H37NO and a molecular weight of 331.54 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-3-[(3,3-dimethyl-1-phenylbutyl)amino]propan-1-ol.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-3-[(3,3-dimethyl-1-phenylbutyl)amino]propan-1-ol
PubChem CID166383585
Molecular FormulaC22H37NO
Molecular Weight331.54 g/mol
Exact Mass331.29
IUPAC Name2-(cyclohexylmethyl)-3-[(3,3-dimethyl-1-phenylbutyl)amino]propan-1-ol
SMILESCC(C)(C)CC(NCC(CO)CC1CCCCC1)c1ccccc1
InChIInChI=1S/C22H37NO/c1-22(2,3)15-21(20-12-8-5-9-13-20)23-16-19(17-24)14-18-10-6-4-7-11-18/h5,8-9,12-13,18-19,21,23-24H,4,6-7,10-11,14-17H2,1-3H3
InChIKeySOEWBIRBXWMPLK-UHFFFAOYSA-N
XLogP5.33
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.54
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(3,3-dimethyl-1-phenylbutyl)amino]methyl]cyclohexan-1-ol
CID 106125736
[1-[[(3,3-dimethyl-1-phenylbutyl)amino]methyl]cyclopropyl]methanol
CID 115454441
2-benzyl-3-cyclohexylpropan-1-ol
CID 66060213
N-(2-cycloheptyl-1-phenylethyl)propan-1-amine
CID 114457602
N-(1-cyclopropylethyl)-3,3-dimethyl-1-phenylbutan-1-amine
CID 43740482
N-(2-cyclohexylethyl)-3,3,3-trifluoro-1-phenylpropan-1-amine
CID 63448133
N-(cyclohex-3-en-1-ylmethyl)-3,3-dimethyl-1-phenylbutan-1-amine
CID 43740417
3,3-dimethyl-N-[(5-methyloxolan-2-yl)methyl]-1-phenylbutan-1-amine
CID 82836542
3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylpropanenitrile
CID 62648165
4-[(3,3-dimethyl-1-phenylbutyl)amino]-3,3-dimethylbutan-1-ol
CID 103921676
4,4-dimethyl-1-[(3,3,3-trifluoro-1-phenylpropyl)amino]pentan-2-ol
CID 107151412
N-(3,3-dimethyl-1-phenylbutyl)-2,6-dimethylcyclohexan-1-amine
CID 43740445

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-3-[(3,3-dimethyl-1-phenylbutyl)amino]propan-1-ol?
The IUPAC name of 2-(cyclohexylmethyl)-3-[(3,3-dimethyl-1-phenylbutyl)amino]propan-1-ol (CID 166383585) is 2-(cyclohexylmethyl)-3-[(3,3-dimethyl-1-phenylbutyl)amino]propan-1-ol.
What is the SMILES notation for 2-(cyclohexylmethyl)-3-[(3,3-dimethyl-1-phenylbutyl)amino]propan-1-ol?
The canonical SMILES for 2-(cyclohexylmethyl)-3-[(3,3-dimethyl-1-phenylbutyl)amino]propan-1-ol is CC(C)(C)CC(NCC(CO)CC1CCCCC1)c1ccccc1.
What is the InChIKey of 2-(cyclohexylmethyl)-3-[(3,3-dimethyl-1-phenylbutyl)amino]propan-1-ol?
The InChIKey is SOEWBIRBXWMPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO/c1-22(2,3)15-21(20-12-8-5-9-13-20)23-16-19(17-24)14-18-10-6-4-7-11-18/h5,8-9,12-13,18-19,21,23-24H,4,6-7,10-11,14-17H2,1-3H3.
What are the key properties of 2-(cyclohexylmethyl)-3-[(3,3-dimethyl-1-phenylbutyl)amino]propan-1-ol?
2-(cyclohexylmethyl)-3-[(3,3-dimethyl-1-phenylbutyl)amino]propan-1-ol has a molecular weight of 331.54 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-3-[(3,3-dimethyl-1-phenylbutyl)amino]propan-1-ol is sourced from PubChem (CID 166383585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).