[2-(3-methoxypropyl)-4,4-dimethylcyclohexyl]methanamine

C13H27NO — CID 81012391

IUPAC[2-(3-methoxypropyl)-4,4-dimethylcyclohexyl]methanamine
SMILESCOCCCC1CC(C)(C)CCC1CN
InChIInChI=1S/C13H27NO/c1-13(2)7-6-12(10-14)11(9-13)5-4-8-15-3/h11-12H,4-10,14H2,1-3H3
InChIKeyNKQYYLCVJRSRHN-UHFFFAOYSA-N
MW213.36 g/mol
LogP2.81
Rot. Bonds5

About [2-(3-methoxypropyl)-4,4-dimethylcyclohexyl]methanamine

[2-(3-methoxypropyl)-4,4-dimethylcyclohexyl]methanamine (PubChem CID 81012391) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is [2-(3-methoxypropyl)-4,4-dimethylcyclohexyl]methanamine.

Molecular Properties

Compound Name[2-(3-methoxypropyl)-4,4-dimethylcyclohexyl]methanamine
PubChem CID81012391
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name[2-(3-methoxypropyl)-4,4-dimethylcyclohexyl]methanamine
SMILESCOCCCC1CC(C)(C)CCC1CN
InChIInChI=1S/C13H27NO/c1-13(2)7-6-12(10-14)11(9-13)5-4-8-15-3/h11-12H,4-10,14H2,1-3H3
InChIKeyNKQYYLCVJRSRHN-UHFFFAOYSA-N
XLogP2.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methoxypropyl)cyclobutyl]methanamine
CID 81010610
[2-(3-ethylsulfonylpropyl)-4,4-dimethylcyclohexyl]methanamine
CID 81011249
[4,4-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methanamine
CID 116628135
[4,4-dimethyl-2-(2-phenylsulfanylethyl)cyclohexyl]methanamine
CID 81012156
2-[2-(3-methoxypropoxy)ethoxy]-4,4-dimethylcyclohexan-1-amine
CID 103177313
[4,4-dimethyl-2-(2-methylidenebutyl)cyclohexyl]methanamine
CID 81011756
2-hexyl-4,4-dimethylcyclohexan-1-amine
CID 81013830
[2-[2-(2-methoxyethoxy)phenyl]-4,4-dimethylcyclohexyl]methanamine
CID 104663423
1-(3-methoxypropyl)-2-propylcyclohexane
CID 134612935
[2-[(4-bromophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
CID 81011643
2-[3-(2-methoxyethoxy)propyl]cyclobutan-1-amine
CID 103415817
2-N-(3,3-dimethylcyclopentyl)-4-methoxy-2-methylbutane-1,2-diamine
CID 114544958

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxypropyl)-4,4-dimethylcyclohexyl]methanamine?
The IUPAC name of [2-(3-methoxypropyl)-4,4-dimethylcyclohexyl]methanamine (CID 81012391) is [2-(3-methoxypropyl)-4,4-dimethylcyclohexyl]methanamine.
What is the SMILES notation for [2-(3-methoxypropyl)-4,4-dimethylcyclohexyl]methanamine?
The canonical SMILES for [2-(3-methoxypropyl)-4,4-dimethylcyclohexyl]methanamine is COCCCC1CC(C)(C)CCC1CN.
What is the InChIKey of [2-(3-methoxypropyl)-4,4-dimethylcyclohexyl]methanamine?
The InChIKey is NKQYYLCVJRSRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-13(2)7-6-12(10-14)11(9-13)5-4-8-15-3/h11-12H,4-10,14H2,1-3H3.
What are the key properties of [2-(3-methoxypropyl)-4,4-dimethylcyclohexyl]methanamine?
[2-(3-methoxypropyl)-4,4-dimethylcyclohexyl]methanamine has a molecular weight of 213.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxypropyl)-4,4-dimethylcyclohexyl]methanamine is sourced from PubChem (CID 81012391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).