1-(1,2-dimethylcyclohexyl)octadecan-1-amine;hydrate

C26H55NO — CID 173347231

IUPAC1-(1,2-dimethylcyclohexyl)octadecan-1-amine;hydrate
SMILESCCCCCCCCCCCCCCCCCC(N)C1(C)CCCCC1C.O
InChIInChI=1S/C26H53N.H2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25(27)26(3)23-20-19-21-24(26)2;/h24-25H,4-23,27H2,1-3H3;1H2
InChIKeyPLRNLUXECJKLGZ-UHFFFAOYSA-N
MW397.73 g/mol
LogP7.97
Rot. Bonds17

About 1-(1,2-dimethylcyclohexyl)octadecan-1-amine;hydrate

1-(1,2-dimethylcyclohexyl)octadecan-1-amine;hydrate (PubChem CID 173347231) has the molecular formula C26H55NO and a molecular weight of 397.73 g/mol. Its IUPAC name is 1-(1,2-dimethylcyclohexyl)octadecan-1-amine;hydrate.

Molecular Properties

Compound Name1-(1,2-dimethylcyclohexyl)octadecan-1-amine;hydrate
PubChem CID173347231
Molecular FormulaC26H55NO
Molecular Weight397.73 g/mol
Exact Mass397.43
IUPAC Name1-(1,2-dimethylcyclohexyl)octadecan-1-amine;hydrate
SMILESCCCCCCCCCCCCCCCCCC(N)C1(C)CCCCC1C.O
InChIInChI=1S/C26H53N.H2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25(27)26(3)23-20-19-21-24(26)2;/h24-25H,4-23,27H2,1-3H3;1H2
InChIKeyPLRNLUXECJKLGZ-UHFFFAOYSA-N
XLogP7.97
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.73
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1,2-diethylcyclohexyl)dodecan-1-amine;hydrate
CID 173347592
1-(1-methoxycyclopentyl)heptan-1-amine
CID 104610578
1-(1,2-dipropylcyclohexyl)hexadecan-1-amine
CID 19862394
1-butyl-2-methyl-1-octan-2-ylcyclohexane
CID 163529838
1-(1,2-dipropylcyclohexyl)octan-1-amine;hydrochloride
CID 173360909
1-(1-methoxycyclohexyl)undecan-1-amine
CID 116762708
1-(1-aminooctyl)-N,N-dimethylcyclopentan-1-amine
CID 79067548
1-(1-methoxy-4-methylcyclohexyl)nonan-1-amine
CID 116766098
1-(1-methoxycyclopentyl)hexan-1-amine
CID 104610613
1-(1-methoxycycloheptyl)hexan-1-amine
CID 116769766
1-(4,4-dimethylcyclohexyl)octan-1-amine
CID 65391803
1-(2,2-dimethylcyclohexyl)decylhydrazine
CID 107193551

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dimethylcyclohexyl)octadecan-1-amine;hydrate?
The IUPAC name of 1-(1,2-dimethylcyclohexyl)octadecan-1-amine;hydrate (CID 173347231) is 1-(1,2-dimethylcyclohexyl)octadecan-1-amine;hydrate.
What is the SMILES notation for 1-(1,2-dimethylcyclohexyl)octadecan-1-amine;hydrate?
The canonical SMILES for 1-(1,2-dimethylcyclohexyl)octadecan-1-amine;hydrate is CCCCCCCCCCCCCCCCCC(N)C1(C)CCCCC1C.O.
What is the InChIKey of 1-(1,2-dimethylcyclohexyl)octadecan-1-amine;hydrate?
The InChIKey is PLRNLUXECJKLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53N.H2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25(27)26(3)23-20-19-21-24(26)2;/h24-25H,4-23,27H2,1-3H3;1H2.
What are the key properties of 1-(1,2-dimethylcyclohexyl)octadecan-1-amine;hydrate?
1-(1,2-dimethylcyclohexyl)octadecan-1-amine;hydrate has a molecular weight of 397.73 g/mol, XLogP of 7.97, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dimethylcyclohexyl)octadecan-1-amine;hydrate is sourced from PubChem (CID 173347231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).