1-(1,2-diethylcyclohexyl)dodecan-1-amine;hydrate

C22H47NO — CID 173347592

IUPAC1-(1,2-diethylcyclohexyl)dodecan-1-amine;hydrate
SMILESCCCCCCCCCCCC(N)C1(CC)CCCCC1CC.O
InChIInChI=1S/C22H45N.H2O/c1-4-7-8-9-10-11-12-13-14-18-21(23)22(6-3)19-16-15-17-20(22)5-2;/h20-21H,4-19,23H2,1-3H3;1H2
InChIKeyROJFSILZCGNUBE-UHFFFAOYSA-N
MW341.62 g/mol
LogP6.41
Rot. Bonds13

About 1-(1,2-diethylcyclohexyl)dodecan-1-amine;hydrate

1-(1,2-diethylcyclohexyl)dodecan-1-amine;hydrate (PubChem CID 173347592) has the molecular formula C22H47NO and a molecular weight of 341.62 g/mol. Its IUPAC name is 1-(1,2-diethylcyclohexyl)dodecan-1-amine;hydrate.

Molecular Properties

Compound Name1-(1,2-diethylcyclohexyl)dodecan-1-amine;hydrate
PubChem CID173347592
Molecular FormulaC22H47NO
Molecular Weight341.62 g/mol
Exact Mass341.37
IUPAC Name1-(1,2-diethylcyclohexyl)dodecan-1-amine;hydrate
SMILESCCCCCCCCCCCC(N)C1(CC)CCCCC1CC.O
InChIInChI=1S/C22H45N.H2O/c1-4-7-8-9-10-11-12-13-14-18-21(23)22(6-3)19-16-15-17-20(22)5-2;/h20-21H,4-19,23H2,1-3H3;1H2
InChIKeyROJFSILZCGNUBE-UHFFFAOYSA-N
XLogP6.41
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.62
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(1,2-diethylcyclohexyl)dodecan-1-amine;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,2-dipropylcyclohexyl)hexadecan-1-amine
CID 19862394
1-(1,2-dipropylcyclohexyl)octan-1-amine;hydrochloride
CID 173360909
1-(1,2-dimethylcyclohexyl)octadecan-1-amine;hydrate
CID 173347231
1-(1-aminooctyl)-N,N-dimethylcyclopentan-1-amine
CID 79067548
1-(1-methoxycyclopentyl)heptan-1-amine
CID 104610578
2-(1,2-diethylcyclohexyl)propanedioic acid
CID 69475153
1-(1-methoxycyclohexyl)undecan-1-amine
CID 116762708
2-[1-(1-aminopropyl)-2-ethylcyclohexyl]acetic acid
CID 66097102
1-(1-piperidin-1-ylcyclopentyl)heptan-1-amine
CID 79057989
1-(1-methoxycyclopentyl)hexan-1-amine
CID 104610613
2-ethyl-1-nonylcyclohexan-1-ol
CID 65149326
1-(1-methoxycycloheptyl)hexan-1-amine
CID 116769766

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-diethylcyclohexyl)dodecan-1-amine;hydrate?
The IUPAC name of 1-(1,2-diethylcyclohexyl)dodecan-1-amine;hydrate (CID 173347592) is 1-(1,2-diethylcyclohexyl)dodecan-1-amine;hydrate.
What is the SMILES notation for 1-(1,2-diethylcyclohexyl)dodecan-1-amine;hydrate?
The canonical SMILES for 1-(1,2-diethylcyclohexyl)dodecan-1-amine;hydrate is CCCCCCCCCCCC(N)C1(CC)CCCCC1CC.O.
What is the InChIKey of 1-(1,2-diethylcyclohexyl)dodecan-1-amine;hydrate?
The InChIKey is ROJFSILZCGNUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45N.H2O/c1-4-7-8-9-10-11-12-13-14-18-21(23)22(6-3)19-16-15-17-20(22)5-2;/h20-21H,4-19,23H2,1-3H3;1H2.
What are the key properties of 1-(1,2-diethylcyclohexyl)dodecan-1-amine;hydrate?
1-(1,2-diethylcyclohexyl)dodecan-1-amine;hydrate has a molecular weight of 341.62 g/mol, XLogP of 6.41, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-diethylcyclohexyl)dodecan-1-amine;hydrate is sourced from PubChem (CID 173347592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).