N-[[7-(propan-2-yloxymethyl)azepan-4-yl]methyl]butan-1-amine

C15H32N2O — CID 176568468

IUPACN-[[7-(propan-2-yloxymethyl)azepan-4-yl]methyl]butan-1-amine
SMILESCCCCNCC1CCNC(COC(C)C)CC1
InChIInChI=1S/C15H32N2O/c1-4-5-9-16-11-14-6-7-15(17-10-8-14)12-18-13(2)3/h13-17H,4-12H2,1-3H3
InChIKeyBYFLKDXQVGUALB-UHFFFAOYSA-N
MW256.43 g/mol
LogP2.56
Rot. Bonds8

About N-[[7-(propan-2-yloxymethyl)azepan-4-yl]methyl]butan-1-amine

N-[[7-(propan-2-yloxymethyl)azepan-4-yl]methyl]butan-1-amine (PubChem CID 176568468) has the molecular formula C15H32N2O and a molecular weight of 256.43 g/mol. Its IUPAC name is N-[[7-(propan-2-yloxymethyl)azepan-4-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[7-(propan-2-yloxymethyl)azepan-4-yl]methyl]butan-1-amine
PubChem CID176568468
Molecular FormulaC15H32N2O
Molecular Weight256.43 g/mol
Exact Mass256.25
IUPAC NameN-[[7-(propan-2-yloxymethyl)azepan-4-yl]methyl]butan-1-amine
SMILESCCCCNCC1CCNC(COC(C)C)CC1
InChIInChI=1S/C15H32N2O/c1-4-5-9-16-11-14-6-7-15(17-10-8-14)12-18-13(2)3/h13-17H,4-12H2,1-3H3
InChIKeyBYFLKDXQVGUALB-UHFFFAOYSA-N
XLogP2.56
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 52.56
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 N-[[7-(propan-2-yloxymethyl)azepan-4-yl]methyl]butan-1-amine?
The IUPAC name of N-[[7-(propan-2-yloxymethyl)azepan-4-yl]methyl]butan-1-amine (CID 176568468) is N-[[7-(propan-2-yloxymethyl)azepan-4-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[7-(propan-2-yloxymethyl)azepan-4-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[7-(propan-2-yloxymethyl)azepan-4-yl]methyl]butan-1-amine is CCCCNCC1CCNC(COC(C)C)CC1.
What is the InChIKey of N-[[7-(propan-2-yloxymethyl)azepan-4-yl]methyl]butan-1-amine?
The InChIKey is BYFLKDXQVGUALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2O/c1-4-5-9-16-11-14-6-7-15(17-10-8-14)12-18-13(2)3/h13-17H,4-12H2,1-3H3.
What are the key properties of N-[[7-(propan-2-yloxymethyl)azepan-4-yl]methyl]butan-1-amine?
N-[[7-(propan-2-yloxymethyl)azepan-4-yl]methyl]butan-1-amine has a molecular weight of 256.43 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(propan-2-yloxymethyl)azepan-4-yl]methyl]butan-1-amine is sourced from PubChem (CID 176568468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).