1-N-(4-propan-2-yloxybutyl)cyclohexane-1,3-diamine

C13H28N2O — CID 106007565

IUPAC1-N-(4-propan-2-yloxybutyl)cyclohexane-1,3-diamine
SMILESCC(C)OCCCCNC1CCCC(N)C1
InChIInChI=1S/C13H28N2O/c1-11(2)16-9-4-3-8-15-13-7-5-6-12(14)10-13/h11-13,15H,3-10,14H2,1-2H3
InChIKeyKUSBPPIWHCNXCD-UHFFFAOYSA-N
MW228.38 g/mol
LogP2.05
Rot. Bonds7

About 1-N-(4-propan-2-yloxybutyl)cyclohexane-1,3-diamine

1-N-(4-propan-2-yloxybutyl)cyclohexane-1,3-diamine (PubChem CID 106007565) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-N-(4-propan-2-yloxybutyl)cyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-(4-propan-2-yloxybutyl)cyclohexane-1,3-diamine
PubChem CID106007565
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name1-N-(4-propan-2-yloxybutyl)cyclohexane-1,3-diamine
SMILESCC(C)OCCCCNC1CCCC(N)C1
InChIInChI=1S/C13H28N2O/c1-11(2)16-9-4-3-8-15-13-7-5-6-12(14)10-13/h11-13,15H,3-10,14H2,1-2H3
InChIKeyKUSBPPIWHCNXCD-UHFFFAOYSA-N
XLogP2.05
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-N-(4-propan-2-yloxybutyl)cyclohexane-1,3-diamine?
The IUPAC name of 1-N-(4-propan-2-yloxybutyl)cyclohexane-1,3-diamine (CID 106007565) is 1-N-(4-propan-2-yloxybutyl)cyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-(4-propan-2-yloxybutyl)cyclohexane-1,3-diamine?
The canonical SMILES for 1-N-(4-propan-2-yloxybutyl)cyclohexane-1,3-diamine is CC(C)OCCCCNC1CCCC(N)C1.
What is the InChIKey of 1-N-(4-propan-2-yloxybutyl)cyclohexane-1,3-diamine?
The InChIKey is KUSBPPIWHCNXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-11(2)16-9-4-3-8-15-13-7-5-6-12(14)10-13/h11-13,15H,3-10,14H2,1-2H3.
What are the key properties of 1-N-(4-propan-2-yloxybutyl)cyclohexane-1,3-diamine?
1-N-(4-propan-2-yloxybutyl)cyclohexane-1,3-diamine has a molecular weight of 228.38 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-propan-2-yloxybutyl)cyclohexane-1,3-diamine is sourced from PubChem (CID 106007565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).