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

C15H31N3O — CID 116640455

IUPAC2-[2-(aminomethyl)azepan-1-yl]-N-pentylpropanamide
SMILESCCCCCNC(=O)C(C)N1CCCCCC1CN
InChIInChI=1S/C15H31N3O/c1-3-4-7-10-17-15(19)13(2)18-11-8-5-6-9-14(18)12-16/h13-14H,3-12,16H2,1-2H3,(H,17,19)
InChIKeyDZRVGFZWQNWFST-UHFFFAOYSA-N
MW269.43 g/mol
LogP1.88
Rot. Bonds7

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

2-[2-(aminomethyl)azepan-1-yl]-N-pentylpropanamide (PubChem CID 116640455) has the molecular formula C15H31N3O and a molecular weight of 269.43 g/mol. Its IUPAC name is 2-[2-(aminomethyl)azepan-1-yl]-N-pentylpropanamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)azepan-1-yl]-N-pentylpropanamide
PubChem CID116640455
Molecular FormulaC15H31N3O
Molecular Weight269.43 g/mol
Exact Mass269.25
IUPAC Name2-[2-(aminomethyl)azepan-1-yl]-N-pentylpropanamide
SMILESCCCCCNC(=O)C(C)N1CCCCCC1CN
InChIInChI=1S/C15H31N3O/c1-3-4-7-10-17-15(19)13(2)18-11-8-5-6-9-14(18)12-16/h13-14H,3-12,16H2,1-2H3,(H,17,19)
InChIKeyDZRVGFZWQNWFST-UHFFFAOYSA-N
XLogP1.88
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 51.88
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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Related Compounds

2-[2-(aminomethyl)azepan-1-yl]-N-butylpropanamide
CID 116640561
N-butyl-2-[2-(2-oxopropyl)azepan-1-yl]propanamide
CID 79560458
N-butyl-2-[2-(2-oxopropyl)piperidin-1-yl]propanamide
CID 79539809
2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-N-pentylpropanamide
CID 80507138
ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]piperidine-2-carboxylate
CID 115539289
2-[2-(hydroxymethyl)piperidin-1-yl]-N-propylpropanamide
CID 62020613
methyl 1-[1-oxo-1-(pentylamino)propan-2-yl]piperidine-2-carboxylate
CID 115536975
2-[2-(aminomethyl)pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide
CID 63760320
2-[2-(2-aminoethyl)piperidin-1-yl]-N-(3-methoxypropyl)propanamide
CID 63758968
N-butyl-2-[2-(2-oxocyclopentyl)piperidin-1-yl]propanamide
CID 79538902
2-[2-(3-aminopropyl)pyrrolidin-1-yl]-N-ethylpropanamide
CID 63762840
2-[2-(2-aminoethyl)piperidin-1-yl]-N-(2-methoxyethyl)propanamide
CID 63759350

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)azepan-1-yl]-N-pentylpropanamide?
The IUPAC name of 2-[2-(aminomethyl)azepan-1-yl]-N-pentylpropanamide (CID 116640455) is 2-[2-(aminomethyl)azepan-1-yl]-N-pentylpropanamide.
What is the SMILES notation for 2-[2-(aminomethyl)azepan-1-yl]-N-pentylpropanamide?
The canonical SMILES for 2-[2-(aminomethyl)azepan-1-yl]-N-pentylpropanamide is CCCCCNC(=O)C(C)N1CCCCCC1CN.
What is the InChIKey of 2-[2-(aminomethyl)azepan-1-yl]-N-pentylpropanamide?
The InChIKey is DZRVGFZWQNWFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O/c1-3-4-7-10-17-15(19)13(2)18-11-8-5-6-9-14(18)12-16/h13-14H,3-12,16H2,1-2H3,(H,17,19).
What are the key properties of 2-[2-(aminomethyl)azepan-1-yl]-N-pentylpropanamide?
2-[2-(aminomethyl)azepan-1-yl]-N-pentylpropanamide has a molecular weight of 269.43 g/mol, XLogP of 1.88, 7 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-pentylpropanamide is sourced from PubChem (CID 116640455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).