2-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]-3-methylbutanamide

C14H29N3O — CID 65229412

IUPAC2-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]-3-methylbutanamide
SMILESCC(C)C(CN)C(=O)NCCN1CCCCCC1
InChIInChI=1S/C14H29N3O/c1-12(2)13(11-15)14(18)16-7-10-17-8-5-3-4-6-9-17/h12-13H,3-11,15H2,1-2H3,(H,16,18)
InChIKeyREKPKCIYBMXCRR-UHFFFAOYSA-N
MW255.41 g/mol
LogP1.21
Rot. Bonds6

About 2-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]-3-methylbutanamide

2-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]-3-methylbutanamide (PubChem CID 65229412) has the molecular formula C14H29N3O and a molecular weight of 255.41 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]-3-methylbutanamide
PubChem CID65229412
Molecular FormulaC14H29N3O
Molecular Weight255.41 g/mol
Exact Mass255.23
IUPAC Name2-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]-3-methylbutanamide
SMILESCC(C)C(CN)C(=O)NCCN1CCCCCC1
InChIInChI=1S/C14H29N3O/c1-12(2)13(11-15)14(18)16-7-10-17-8-5-3-4-6-9-17/h12-13H,3-11,15H2,1-2H3,(H,16,18)
InChIKeyREKPKCIYBMXCRR-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-N-[2-(azepan-1-yl)ethyl]-3-methylbutanamide
CID 47168553
5-amino-2-methyl-N-(2-piperidin-1-ylethyl)pentanamide
CID 104684890
3-amino-2-phenyl-N-(2-piperidin-1-ylethyl)propanamide
CID 62878557
2-methyl-3-(methylamino)-N-(2-piperidin-1-ylethyl)propanamide
CID 79201801
2-amino-3-methyl-N-(2-piperidin-1-ylethyl)pentanamide
CID 54967720
(2R,3S)-2-hydroxy-3-methyl-N-(2-pyrrolidin-1-ylethyl)pentanamide
CID 155960645
2,2-difluoro-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 103514781
(2S)-2-amino-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 79025416
N-[2-(azepan-1-yl)ethyl]-2-(propan-2-ylamino)acetamide
CID 61240012
(2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-ylethyl)pentanamide;dihydrochloride
CID 119834347
3-amino-2-methyl-N-(3-piperidin-1-ylpropyl)butanamide;dihydrochloride
CID 120502610
2-N-(2-pyrrolidin-1-ylethyl)propane-1,2-diamine
CID 103387444

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]-3-methylbutanamide?
The IUPAC name of 2-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]-3-methylbutanamide (CID 65229412) is 2-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]-3-methylbutanamide.
What is the SMILES notation for 2-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]-3-methylbutanamide?
The canonical SMILES for 2-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]-3-methylbutanamide is CC(C)C(CN)C(=O)NCCN1CCCCCC1.
What is the InChIKey of 2-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]-3-methylbutanamide?
The InChIKey is REKPKCIYBMXCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O/c1-12(2)13(11-15)14(18)16-7-10-17-8-5-3-4-6-9-17/h12-13H,3-11,15H2,1-2H3,(H,16,18).
What are the key properties of 2-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]-3-methylbutanamide?
2-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]-3-methylbutanamide has a molecular weight of 255.41 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 65229412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).