1-[4-[[2-(hydroxymethyl)cyclohexyl]amino]phenyl]propan-1-one

C16H23NO2 — CID 106362345

IUPAC1-[4-[[2-(hydroxymethyl)cyclohexyl]amino]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(NC2CCCCC2CO)cc1
InChIInChI=1S/C16H23NO2/c1-2-16(19)12-7-9-14(10-8-12)17-15-6-4-3-5-13(15)11-18/h7-10,13,15,17-18H,2-6,11H2,1H3
InChIKeyBEJHEXHVOHPSQZ-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.24
Rot. Bonds5

About 1-[4-[[2-(hydroxymethyl)cyclohexyl]amino]phenyl]propan-1-one

1-[4-[[2-(hydroxymethyl)cyclohexyl]amino]phenyl]propan-1-one (PubChem CID 106362345) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-[4-[[2-(hydroxymethyl)cyclohexyl]amino]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[2-(hydroxymethyl)cyclohexyl]amino]phenyl]propan-1-one
PubChem CID106362345
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-[4-[[2-(hydroxymethyl)cyclohexyl]amino]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(NC2CCCCC2CO)cc1
InChIInChI=1S/C16H23NO2/c1-2-16(19)12-7-9-14(10-8-12)17-15-6-4-3-5-13(15)11-18/h7-10,13,15,17-18H,2-6,11H2,1H3
InChIKeyBEJHEXHVOHPSQZ-UHFFFAOYSA-N
XLogP3.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(hydroxymethyl)cyclopentyl]amino]-N-methylbenzenesulfonamide
CID 106362103
1-[4-(cyclopentylmethylamino)phenyl]propan-1-one
CID 114066650
4-[[2-(hydroxymethyl)cyclopentyl]amino]benzenesulfonamide
CID 106362102
N-[2-(aminomethyl)cyclopentyl]-4-propanoylbenzamide
CID 119603540
4-[(2-ethylcyclohexyl)amino]-2-methylbenzoic acid
CID 81281868
ethyl 4-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzoate
CID 56654570
1-(4-cycloheptylphenyl)propan-1-one
CID 174630933
4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-nitrobenzoic acid
CID 106361835
4-[(2-aminocyclohexyl)amino]benzoic acid
CID 62230691
N-[4-[(2-ethylcyclopentyl)amino]phenyl]-2-methylpropanamide
CID 115917194
4-N-[2-(hydroxymethyl)cyclohexyl]benzene-1,4-dicarboxamide
CID 103798607
N-(2-ethylcyclohexyl)-4-propan-2-ylaniline
CID 63862131

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(hydroxymethyl)cyclohexyl]amino]phenyl]propan-1-one?
The IUPAC name of 1-[4-[[2-(hydroxymethyl)cyclohexyl]amino]phenyl]propan-1-one (CID 106362345) is 1-[4-[[2-(hydroxymethyl)cyclohexyl]amino]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[[2-(hydroxymethyl)cyclohexyl]amino]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[[2-(hydroxymethyl)cyclohexyl]amino]phenyl]propan-1-one is CCC(=O)c1ccc(NC2CCCCC2CO)cc1.
What is the InChIKey of 1-[4-[[2-(hydroxymethyl)cyclohexyl]amino]phenyl]propan-1-one?
The InChIKey is BEJHEXHVOHPSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-2-16(19)12-7-9-14(10-8-12)17-15-6-4-3-5-13(15)11-18/h7-10,13,15,17-18H,2-6,11H2,1H3.
What are the key properties of 1-[4-[[2-(hydroxymethyl)cyclohexyl]amino]phenyl]propan-1-one?
1-[4-[[2-(hydroxymethyl)cyclohexyl]amino]phenyl]propan-1-one has a molecular weight of 261.37 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(hydroxymethyl)cyclohexyl]amino]phenyl]propan-1-one is sourced from PubChem (CID 106362345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).