N-butyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-1-amine

C18H38N2O — CID 62390944

IUPACN-butyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-1-amine
SMILESCCCCN(CCCC)CC1(CNCCC)CCOCC1
InChIInChI=1S/C18H38N2O/c1-4-7-12-20(13-8-5-2)17-18(16-19-11-6-3)9-14-21-15-10-18/h19H,4-17H2,1-3H3
InChIKeyIINXUFUGJZZZKP-UHFFFAOYSA-N
MW298.51 g/mol
LogP3.68
Rot. Bonds12

About N-butyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-1-amine

N-butyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-1-amine (PubChem CID 62390944) has the molecular formula C18H38N2O and a molecular weight of 298.51 g/mol. Its IUPAC name is N-butyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-1-amine
PubChem CID62390944
Molecular FormulaC18H38N2O
Molecular Weight298.51 g/mol
Exact Mass298.30
IUPAC NameN-butyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-1-amine
SMILESCCCCN(CCCC)CC1(CNCCC)CCOCC1
InChIInChI=1S/C18H38N2O/c1-4-7-12-20(13-8-5-2)17-18(16-19-11-6-3)9-14-21-15-10-18/h19H,4-17H2,1-3H3
InChIKeyIINXUFUGJZZZKP-UHFFFAOYSA-N
XLogP3.68
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.51
LogP ≤ 53.68
H-Bond Donors ≤ 51
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 N-butyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-1-amine?
The IUPAC name of N-butyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-1-amine (CID 62390944) is N-butyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-1-amine is CCCCN(CCCC)CC1(CNCCC)CCOCC1.
What is the InChIKey of N-butyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-1-amine?
The InChIKey is IINXUFUGJZZZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N2O/c1-4-7-12-20(13-8-5-2)17-18(16-19-11-6-3)9-14-21-15-10-18/h19H,4-17H2,1-3H3.
What are the key properties of N-butyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-1-amine?
N-butyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-1-amine has a molecular weight of 298.51 g/mol, XLogP of 3.68, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-1-amine is sourced from PubChem (CID 62390944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).