N-(4,4-dicyclohexylbutyl)cyclohexanamine;hydrochloride

C22H42ClN — CID 12779967

IUPACN-(4,4-dicyclohexylbutyl)cyclohexanamine;hydrochloride
SMILESC1CCC(NCCCC(C2CCCCC2)C2CCCCC2)CC1.Cl
InChIInChI=1S/C22H41N.ClH/c1-4-11-19(12-5-1)22(20-13-6-2-7-14-20)17-10-18-23-21-15-8-3-9-16-21;/h19-23H,1-18H2;1H
InChIKeyBFVXGIPHLTWAHX-UHFFFAOYSA-N
MW356.04 g/mol
LogP6.89
Rot. Bonds7

About N-(4,4-dicyclohexylbutyl)cyclohexanamine;hydrochloride

N-(4,4-dicyclohexylbutyl)cyclohexanamine;hydrochloride (PubChem CID 12779967) has the molecular formula C22H42ClN and a molecular weight of 356.04 g/mol. Its IUPAC name is N-(4,4-dicyclohexylbutyl)cyclohexanamine;hydrochloride.

Molecular Properties

Compound NameN-(4,4-dicyclohexylbutyl)cyclohexanamine;hydrochloride
PubChem CID12779967
Molecular FormulaC22H42ClN
Molecular Weight356.04 g/mol
Exact Mass355.30
IUPAC NameN-(4,4-dicyclohexylbutyl)cyclohexanamine;hydrochloride
SMILESC1CCC(NCCCC(C2CCCCC2)C2CCCCC2)CC1.Cl
InChIInChI=1S/C22H41N.ClH/c1-4-11-19(12-5-1)22(20-13-6-2-7-14-20)17-10-18-23-21-15-8-3-9-16-21;/h19-23H,1-18H2;1H
InChIKeyBFVXGIPHLTWAHX-UHFFFAOYSA-N
XLogP6.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.04
LogP ≤ 56.89
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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Frequently Asked Questions

What is the IUPAC name of N-(4,4-dicyclohexylbutyl)cyclohexanamine;hydrochloride?
The IUPAC name of N-(4,4-dicyclohexylbutyl)cyclohexanamine;hydrochloride (CID 12779967) is N-(4,4-dicyclohexylbutyl)cyclohexanamine;hydrochloride.
What is the SMILES notation for N-(4,4-dicyclohexylbutyl)cyclohexanamine;hydrochloride?
The canonical SMILES for N-(4,4-dicyclohexylbutyl)cyclohexanamine;hydrochloride is C1CCC(NCCCC(C2CCCCC2)C2CCCCC2)CC1.Cl.
What is the InChIKey of N-(4,4-dicyclohexylbutyl)cyclohexanamine;hydrochloride?
The InChIKey is BFVXGIPHLTWAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N.ClH/c1-4-11-19(12-5-1)22(20-13-6-2-7-14-20)17-10-18-23-21-15-8-3-9-16-21;/h19-23H,1-18H2;1H.
What are the key properties of N-(4,4-dicyclohexylbutyl)cyclohexanamine;hydrochloride?
N-(4,4-dicyclohexylbutyl)cyclohexanamine;hydrochloride has a molecular weight of 356.04 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dicyclohexylbutyl)cyclohexanamine;hydrochloride is sourced from PubChem (CID 12779967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).