N,N'-bis(2-hexylcyclohexyl)methanediamine

C25H50N2 — CID 175881846

IUPACN,N'-bis(2-hexylcyclohexyl)methanediamine
SMILESCCCCCCC1CCCCC1NCNC1CCCCC1CCCCCC
InChIInChI=1S/C25H50N2/c1-3-5-7-9-15-22-17-11-13-19-24(22)26-21-27-25-20-14-12-18-23(25)16-10-8-6-4-2/h22-27H,3-21H2,1-2H3
InChIKeyGKMRZMSOCKJPKS-UHFFFAOYSA-N
MW378.69 g/mol
LogP7.18
Rot. Bonds14

About N,N'-bis(2-hexylcyclohexyl)methanediamine

N,N'-bis(2-hexylcyclohexyl)methanediamine (PubChem CID 175881846) has the molecular formula C25H50N2 and a molecular weight of 378.69 g/mol. Its IUPAC name is N,N'-bis(2-hexylcyclohexyl)methanediamine.

Molecular Properties

Compound NameN,N'-bis(2-hexylcyclohexyl)methanediamine
PubChem CID175881846
Molecular FormulaC25H50N2
Molecular Weight378.69 g/mol
Exact Mass378.40
IUPAC NameN,N'-bis(2-hexylcyclohexyl)methanediamine
SMILESCCCCCCC1CCCCC1NCNC1CCCCC1CCCCCC
InChIInChI=1S/C25H50N2/c1-3-5-7-9-15-22-17-11-13-19-24(22)26-21-27-25-20-14-12-18-23(25)16-10-8-6-4-2/h22-27H,3-21H2,1-2H3
InChIKeyGKMRZMSOCKJPKS-UHFFFAOYSA-N
XLogP7.18
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.69
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-octylcyclopentan-1-amine
CID 63399748
N-methyl-2-octylcyclohexan-1-amine
CID 63400173
3-[(2-hexylcyclopentyl)amino]propan-1-ol
CID 115705219
[(1R,2R)-2-heptylcyclopentyl]hydrazine
CID 124537502
2-heptylcyclohexan-1-amine
CID 23132318
2-dodecylcyclohexan-1-amine
CID 63400047
1-heptyl-2-pentylcyclopentane
CID 102061725
1-octyl-2-pentylcyclopentane
CID 170668279
1,2-diheptylcyclopentane
CID 102061720
1-(2-hexylcycloheptyl)-N-methylmethanamine
CID 81025973
2-ethyl-N-heptylcyclohexan-1-amine
CID 43709374
2-pentylcyclohexan-1-amine
CID 23132313

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-hexylcyclohexyl)methanediamine?
The IUPAC name of N,N'-bis(2-hexylcyclohexyl)methanediamine (CID 175881846) is N,N'-bis(2-hexylcyclohexyl)methanediamine.
What is the SMILES notation for N,N'-bis(2-hexylcyclohexyl)methanediamine?
The canonical SMILES for N,N'-bis(2-hexylcyclohexyl)methanediamine is CCCCCCC1CCCCC1NCNC1CCCCC1CCCCCC.
What is the InChIKey of N,N'-bis(2-hexylcyclohexyl)methanediamine?
The InChIKey is GKMRZMSOCKJPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50N2/c1-3-5-7-9-15-22-17-11-13-19-24(22)26-21-27-25-20-14-12-18-23(25)16-10-8-6-4-2/h22-27H,3-21H2,1-2H3.
What are the key properties of N,N'-bis(2-hexylcyclohexyl)methanediamine?
N,N'-bis(2-hexylcyclohexyl)methanediamine has a molecular weight of 378.69 g/mol, XLogP of 7.18, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-hexylcyclohexyl)methanediamine is sourced from PubChem (CID 175881846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).