2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]acetonitrile

C10H18N2O — CID 62553552

IUPAC2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]acetonitrile
SMILESCC1CCCC(CO)(NCC#N)C1
InChIInChI=1S/C10H18N2O/c1-9-3-2-4-10(7-9,8-13)12-6-5-11/h9,12-13H,2-4,6-8H2,1H3
InChIKeyAEYJFHCLUWCBOO-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.04
Rot. Bonds3

About 2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]acetonitrile

2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]acetonitrile (PubChem CID 62553552) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]acetonitrile
PubChem CID62553552
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]acetonitrile
SMILESCC1CCCC(CO)(NCC#N)C1
InChIInChI=1S/C10H18N2O/c1-9-3-2-4-10(7-9,8-13)12-6-5-11/h9,12-13H,2-4,6-8H2,1H3
InChIKeyAEYJFHCLUWCBOO-UHFFFAOYSA-N
XLogP1.04
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]acetic acid
CID 55209144
[1-(2,2-dimethylpropylamino)-3-methylcyclohexyl]methanol
CID 62553342
6-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2,2-dimethylhexanenitrile
CID 106709284
[3-methyl-1-(3-phenylprop-2-ynylamino)cyclohexyl]methanol
CID 62551147
methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanoate
CID 62552200
methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbut-2-enoate
CID 103248895
[3-methyl-1-(pyrimidin-2-ylmethylamino)cyclohexyl]methanol
CID 62699549
1-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-3-(2-methoxyethoxy)propan-2-ol
CID 106989862
[3-methyl-1-(3-phenylpropylamino)cyclohexyl]methanol
CID 55086844
[3-methyl-1-[(3,4,5-trifluorophenyl)methylamino]cyclohexyl]methanol
CID 63051065
[1-(2-tert-butylsulfonylethylamino)-3-methylcyclohexyl]methanol
CID 106723632
[1-[(4-tert-butylphenyl)methylamino]-3-methylcyclohexyl]methanol
CID 63476984

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]acetonitrile?
The IUPAC name of 2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]acetonitrile (CID 62553552) is 2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]acetonitrile.
What is the SMILES notation for 2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]acetonitrile?
The canonical SMILES for 2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]acetonitrile is CC1CCCC(CO)(NCC#N)C1.
What is the InChIKey of 2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]acetonitrile?
The InChIKey is AEYJFHCLUWCBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-9-3-2-4-10(7-9,8-13)12-6-5-11/h9,12-13H,2-4,6-8H2,1H3.
What are the key properties of 2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]acetonitrile?
2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]acetonitrile has a molecular weight of 182.27 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]acetonitrile is sourced from PubChem (CID 62553552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).