3-methyl-2-[(1-propylazepan-4-yl)amino]butanoic acid

C14H28N2O2 — CID 65073293

IUPAC3-methyl-2-[(1-propylazepan-4-yl)amino]butanoic acid
SMILESCCCN1CCCC(NC(C(=O)O)C(C)C)CC1
InChIInChI=1S/C14H28N2O2/c1-4-8-16-9-5-6-12(7-10-16)15-13(11(2)3)14(17)18/h11-13,15H,4-10H2,1-3H3,(H,17,18)
InChIKeyWHHCBWIJMPNZMF-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.95
Rot. Bonds6

About 3-methyl-2-[(1-propylazepan-4-yl)amino]butanoic acid

3-methyl-2-[(1-propylazepan-4-yl)amino]butanoic acid (PubChem CID 65073293) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-methyl-2-[(1-propylazepan-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(1-propylazepan-4-yl)amino]butanoic acid
PubChem CID65073293
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name3-methyl-2-[(1-propylazepan-4-yl)amino]butanoic acid
SMILESCCCN1CCCC(NC(C(=O)O)C(C)C)CC1
InChIInChI=1S/C14H28N2O2/c1-4-8-16-9-5-6-12(7-10-16)15-13(11(2)3)14(17)18/h11-13,15H,4-10H2,1-3H3,(H,17,18)
InChIKeyWHHCBWIJMPNZMF-UHFFFAOYSA-N
XLogP1.95
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-propyl-2-[(1-propylazepan-4-yl)amino]propanamide
CID 65074258
2-[(1-propylpiperidin-4-yl)amino]propanamide
CID 43401252
N-methyl-1-propylazepan-4-amine
CID 65072873
1-piperidin-1-yl-2-[(1-propylpiperidin-4-yl)amino]propan-1-one
CID 60677287
N-(1-phenylethyl)-1-propylazepan-4-amine
CID 65072569
1-propyl-N-(1-pyrrolidin-1-ylpropan-2-yl)piperidin-4-amine
CID 54953008
N-ethyl-2-[(1-propylpiperidin-4-yl)amino]propanamide
CID 43400111
N-(4-methoxybutan-2-yl)-1-propylazepan-4-amine
CID 65078398
4-[(1-propylazepan-4-yl)amino]butanoic acid
CID 65073653
methyl (2S)-2-[(1-ethylazepan-4-yl)amino]propanoate
CID 65074522
2-methyl-3-[(1-propylazepan-4-yl)amino]propan-1-ol
CID 65078153
methyl 2-methyl-3-[(1-propylpiperidin-4-yl)amino]butanoate
CID 79392073

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1-propylazepan-4-yl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[(1-propylazepan-4-yl)amino]butanoic acid (CID 65073293) is 3-methyl-2-[(1-propylazepan-4-yl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(1-propylazepan-4-yl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(1-propylazepan-4-yl)amino]butanoic acid is CCCN1CCCC(NC(C(=O)O)C(C)C)CC1.
What is the InChIKey of 3-methyl-2-[(1-propylazepan-4-yl)amino]butanoic acid?
The InChIKey is WHHCBWIJMPNZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-4-8-16-9-5-6-12(7-10-16)15-13(11(2)3)14(17)18/h11-13,15H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 3-methyl-2-[(1-propylazepan-4-yl)amino]butanoic acid?
3-methyl-2-[(1-propylazepan-4-yl)amino]butanoic acid has a molecular weight of 256.39 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1-propylazepan-4-yl)amino]butanoic acid is sourced from PubChem (CID 65073293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).