1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-ethylpentan-2-ol

C16H31NO — CID 114168296

IUPAC1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-ethylpentan-2-ol
SMILESCCC(CC)C(O)CNCC1CC(C)=CC(C)C1
InChIInChI=1S/C16H31NO/c1-5-15(6-2)16(18)11-17-10-14-8-12(3)7-13(4)9-14/h7,12,14-18H,5-6,8-11H2,1-4H3
InChIKeyCDFCMVFXRBAJTP-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.37
Rot. Bonds7

About 1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-ethylpentan-2-ol

1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-ethylpentan-2-ol (PubChem CID 114168296) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-ethylpentan-2-ol.

Molecular Properties

Compound Name1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-ethylpentan-2-ol
PubChem CID114168296
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-ethylpentan-2-ol
SMILESCCC(CC)C(O)CNCC1CC(C)=CC(C)C1
InChIInChI=1S/C16H31NO/c1-5-15(6-2)16(18)11-17-10-14-8-12(3)7-13(4)9-14/h7,12,14-18H,5-6,8-11H2,1-4H3
InChIKeyCDFCMVFXRBAJTP-UHFFFAOYSA-N
XLogP3.37
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.37
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

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 103277162
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-ethylhexan-1-amine
CID 103276078
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]propan-1-amine
CID 103275920
1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methoxypropan-2-ol
CID 103276814
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 103277023
1-cyclobutyl-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]methanamine
CID 103276186
N'-butan-2-yl-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-N'-methylethane-1,2-diamine
CID 114132609
2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]acetic acid
CID 103276172
1-(3,5-dimethylcyclohex-3-en-1-yl)-N-[(4-ethylphenyl)methyl]methanamine
CID 106899565
2-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]prop-2-en-1-amine
CID 103277074
3-[[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]methyl]cyclopentan-1-ol
CID 106121040
ethyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]acetate
CID 103276524

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-ethylpentan-2-ol?
The IUPAC name of 1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-ethylpentan-2-ol (CID 114168296) is 1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-ethylpentan-2-ol.
What is the SMILES notation for 1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-ethylpentan-2-ol?
The canonical SMILES for 1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-ethylpentan-2-ol is CCC(CC)C(O)CNCC1CC(C)=CC(C)C1.
What is the InChIKey of 1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-ethylpentan-2-ol?
The InChIKey is CDFCMVFXRBAJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-5-15(6-2)16(18)11-17-10-14-8-12(3)7-13(4)9-14/h7,12,14-18H,5-6,8-11H2,1-4H3.
What are the key properties of 1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-ethylpentan-2-ol?
1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-ethylpentan-2-ol has a molecular weight of 253.43 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-ethylpentan-2-ol is sourced from PubChem (CID 114168296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).