2-[2-(aminomethyl)azepan-1-yl]-N-butylpropanamide

C14H29N3O — CID 116640561

IUPAC2-[2-(aminomethyl)azepan-1-yl]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N1CCCCCC1CN
InChIInChI=1S/C14H29N3O/c1-3-4-9-16-14(18)12(2)17-10-7-5-6-8-13(17)11-15/h12-13H,3-11,15H2,1-2H3,(H,16,18)
InChIKeyWYLQSSQCTGPPBX-UHFFFAOYSA-N
MW255.41 g/mol
LogP1.49
Rot. Bonds6

About 2-[2-(aminomethyl)azepan-1-yl]-N-butylpropanamide

2-[2-(aminomethyl)azepan-1-yl]-N-butylpropanamide (PubChem CID 116640561) has the molecular formula C14H29N3O and a molecular weight of 255.41 g/mol. Its IUPAC name is 2-[2-(aminomethyl)azepan-1-yl]-N-butylpropanamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)azepan-1-yl]-N-butylpropanamide
PubChem CID116640561
Molecular FormulaC14H29N3O
Molecular Weight255.41 g/mol
Exact Mass255.23
IUPAC Name2-[2-(aminomethyl)azepan-1-yl]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N1CCCCCC1CN
InChIInChI=1S/C14H29N3O/c1-3-4-9-16-14(18)12(2)17-10-7-5-6-8-13(17)11-15/h12-13H,3-11,15H2,1-2H3,(H,16,18)
InChIKeyWYLQSSQCTGPPBX-UHFFFAOYSA-N
XLogP1.49
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 51.49
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 2-[2-(aminomethyl)azepan-1-yl]-N-butylpropanamide?
The IUPAC name of 2-[2-(aminomethyl)azepan-1-yl]-N-butylpropanamide (CID 116640561) is 2-[2-(aminomethyl)azepan-1-yl]-N-butylpropanamide.
What is the SMILES notation for 2-[2-(aminomethyl)azepan-1-yl]-N-butylpropanamide?
The canonical SMILES for 2-[2-(aminomethyl)azepan-1-yl]-N-butylpropanamide is CCCCNC(=O)C(C)N1CCCCCC1CN.
What is the InChIKey of 2-[2-(aminomethyl)azepan-1-yl]-N-butylpropanamide?
The InChIKey is WYLQSSQCTGPPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O/c1-3-4-9-16-14(18)12(2)17-10-7-5-6-8-13(17)11-15/h12-13H,3-11,15H2,1-2H3,(H,16,18).
What are the key properties of 2-[2-(aminomethyl)azepan-1-yl]-N-butylpropanamide?
2-[2-(aminomethyl)azepan-1-yl]-N-butylpropanamide has a molecular weight of 255.41 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)azepan-1-yl]-N-butylpropanamide is sourced from PubChem (CID 116640561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).