[1-(aminomethyl)-4,4-dimethylcyclohexyl]-cyclohex-3-en-1-ylmethanol

C16H29NO — CID 79137924

IUPAC[1-(aminomethyl)-4,4-dimethylcyclohexyl]-cyclohex-3-en-1-ylmethanol
SMILESCC1(C)CCC(CN)(C(O)C2CC=CCC2)CC1
InChIInChI=1S/C16H29NO/c1-15(2)8-10-16(12-17,11-9-15)14(18)13-6-4-3-5-7-13/h3-4,13-14,18H,5-12,17H2,1-2H3
InChIKeyJRUQROZWXQXKPY-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.25
Rot. Bonds3

About [1-(aminomethyl)-4,4-dimethylcyclohexyl]-cyclohex-3-en-1-ylmethanol

[1-(aminomethyl)-4,4-dimethylcyclohexyl]-cyclohex-3-en-1-ylmethanol (PubChem CID 79137924) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is [1-(aminomethyl)-4,4-dimethylcyclohexyl]-cyclohex-3-en-1-ylmethanol.

Molecular Properties

Compound Name[1-(aminomethyl)-4,4-dimethylcyclohexyl]-cyclohex-3-en-1-ylmethanol
PubChem CID79137924
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name[1-(aminomethyl)-4,4-dimethylcyclohexyl]-cyclohex-3-en-1-ylmethanol
SMILESCC1(C)CCC(CN)(C(O)C2CC=CCC2)CC1
InChIInChI=1S/C16H29NO/c1-15(2)8-10-16(12-17,11-9-15)14(18)13-6-4-3-5-7-13/h3-4,13-14,18H,5-12,17H2,1-2H3
InChIKeyJRUQROZWXQXKPY-UHFFFAOYSA-N
XLogP3.25
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Aminomethyl)-2-(((1r,5s)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl)-4-methylpentan-1-ol
CID 169490535
(6E)-9-amino-11-methyl-10-prop-2-enyl-1-[(6S)-2,2,6-trimethylcyclohexyl]tetradeca-6,13-dien-3-ol
CID 68235662
(1S,2S)-2-amino-1-[1-[(2S)-4-methyl-2-propan-2-ylpent-3-enyl]cyclohexyl]propan-1-ol
CID 70107117
(1S)-3-[(5R)-5-ethylcyclohexen-1-yl]-1-[4-(methylaminomethyl)cyclohexyl]propan-1-ol
CID 70325290
5-Amino-2,6-dicyclohexyl-6-methylcyclohex-3-en-1-ol
CID 71235625
(Z)-3-(aminomethyl)nonadec-10-en-2-ol
CID 88627059
(11Z,14Z)-2-(aminomethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol
CID 142315405
[1-(Aminomethyl)-4-methylcyclohexyl]-cyclohex-3-en-1-ylmethanol
CID 79137537
[1-(Aminomethyl)-3-methylcyclohexyl]-cyclohex-3-en-1-ylmethanol
CID 79137538
[4-(Aminomethyl)oxan-4-yl]-cyclohex-3-en-1-ylmethanol
CID 79137630
[1-(Aminomethyl)cyclobutyl]-cyclohex-3-en-1-ylmethanol
CID 79137826
[1-(Aminomethyl)cyclopentyl]-cyclohex-3-en-1-ylmethanol
CID 79137923

Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-4,4-dimethylcyclohexyl]-cyclohex-3-en-1-ylmethanol?
The IUPAC name of [1-(aminomethyl)-4,4-dimethylcyclohexyl]-cyclohex-3-en-1-ylmethanol (CID 79137924) is [1-(aminomethyl)-4,4-dimethylcyclohexyl]-cyclohex-3-en-1-ylmethanol.
What is the SMILES notation for [1-(aminomethyl)-4,4-dimethylcyclohexyl]-cyclohex-3-en-1-ylmethanol?
The canonical SMILES for [1-(aminomethyl)-4,4-dimethylcyclohexyl]-cyclohex-3-en-1-ylmethanol is CC1(C)CCC(CN)(C(O)C2CC=CCC2)CC1.
What is the InChIKey of [1-(aminomethyl)-4,4-dimethylcyclohexyl]-cyclohex-3-en-1-ylmethanol?
The InChIKey is JRUQROZWXQXKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-15(2)8-10-16(12-17,11-9-15)14(18)13-6-4-3-5-7-13/h3-4,13-14,18H,5-12,17H2,1-2H3.
What are the key properties of [1-(aminomethyl)-4,4-dimethylcyclohexyl]-cyclohex-3-en-1-ylmethanol?
[1-(aminomethyl)-4,4-dimethylcyclohexyl]-cyclohex-3-en-1-ylmethanol has a molecular weight of 251.41 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-4,4-dimethylcyclohexyl]-cyclohex-3-en-1-ylmethanol is sourced from PubChem (CID 79137924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).