4-(dicyclohexylamino)-1-phenylbut-2-yn-1-ol

C22H31NO — CID 101372468

IUPAC4-(dicyclohexylamino)-1-phenylbut-2-yn-1-ol
SMILESOC(C#CCN(C1CCCCC1)C1CCCCC1)c1ccccc1
InChIInChI=1S/C22H31NO/c24-22(19-11-4-1-5-12-19)17-10-18-23(20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1,4-5,11-12,20-22,24H,2-3,6-9,13-16,18H2
InChIKeyVNWMTULRKVLDCN-UHFFFAOYSA-N
MW325.50 g/mol
LogP4.69
Rot. Bonds4

About 4-(dicyclohexylamino)-1-phenylbut-2-yn-1-ol

4-(dicyclohexylamino)-1-phenylbut-2-yn-1-ol (PubChem CID 101372468) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is 4-(dicyclohexylamino)-1-phenylbut-2-yn-1-ol.

Molecular Properties

Compound Name4-(dicyclohexylamino)-1-phenylbut-2-yn-1-ol
PubChem CID101372468
Molecular FormulaC22H31NO
Molecular Weight325.50 g/mol
Exact Mass325.24
IUPAC Name4-(dicyclohexylamino)-1-phenylbut-2-yn-1-ol
SMILESOC(C#CCN(C1CCCCC1)C1CCCCC1)c1ccccc1
InChIInChI=1S/C22H31NO/c24-22(19-11-4-1-5-12-19)17-10-18-23(20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1,4-5,11-12,20-22,24H,2-3,6-9,13-16,18H2
InChIKeyVNWMTULRKVLDCN-UHFFFAOYSA-N
XLogP4.69
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(dicyclohexylamino)-1-phenylethanol
CID 10946557
5-(dicyclohexylamino)-2-phenylpent-3-yn-2-ol
CID 46218024
N,N-dibenzhydrylcyclohexanamine
CID 139723956
(1S)-4-(oxan-2-yloxy)-1-phenylbut-2-yn-1-ol
CID 165344268
1,5-diphenylpent-2-yne-1,5-diol
CID 581819
[benzhydryl(cyclooctyl)amino]phosphonous acid
CID 118941449
3-phenylprop-1-yne-1,3-diol
CID 67894112
(2R)-1-(dicyclohexylamino)-3-phenylmethoxypropan-2-ol
CID 798688
(R)-cycloheptyl(phenyl)methanol
CID 94502427
3-ethylsulfanyl-1-phenylprop-2-yn-1-ol
CID 130122146
(1S)-1-phenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]but-2-yn-1-ol
CID 11871008
3-[cyclohexyl(ethyl)amino]-2-methyl-1-phenylpropan-1-ol
CID 62618121

Frequently Asked Questions

What is the IUPAC name of 4-(dicyclohexylamino)-1-phenylbut-2-yn-1-ol?
The IUPAC name of 4-(dicyclohexylamino)-1-phenylbut-2-yn-1-ol (CID 101372468) is 4-(dicyclohexylamino)-1-phenylbut-2-yn-1-ol.
What is the SMILES notation for 4-(dicyclohexylamino)-1-phenylbut-2-yn-1-ol?
The canonical SMILES for 4-(dicyclohexylamino)-1-phenylbut-2-yn-1-ol is OC(C#CCN(C1CCCCC1)C1CCCCC1)c1ccccc1.
What is the InChIKey of 4-(dicyclohexylamino)-1-phenylbut-2-yn-1-ol?
The InChIKey is VNWMTULRKVLDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO/c24-22(19-11-4-1-5-12-19)17-10-18-23(20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1,4-5,11-12,20-22,24H,2-3,6-9,13-16,18H2.
What are the key properties of 4-(dicyclohexylamino)-1-phenylbut-2-yn-1-ol?
4-(dicyclohexylamino)-1-phenylbut-2-yn-1-ol has a molecular weight of 325.50 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dicyclohexylamino)-1-phenylbut-2-yn-1-ol is sourced from PubChem (CID 101372468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).