4-[methyl-(1-propan-2-ylazepan-4-yl)amino]butanoic acid

C14H28N2O2 — CID 65076652

IUPAC4-[methyl-(1-propan-2-ylazepan-4-yl)amino]butanoic acid
SMILESCC(C)N1CCCC(N(C)CCCC(=O)O)CC1
InChIInChI=1S/C14H28N2O2/c1-12(2)16-10-4-6-13(8-11-16)15(3)9-5-7-14(17)18/h12-13H,4-11H2,1-3H3,(H,17,18)
InChIKeyQLJIZYXVOAOWGT-UHFFFAOYSA-N
MW256.39 g/mol
LogP2.05
Rot. Bonds6

About 4-[methyl-(1-propan-2-ylazepan-4-yl)amino]butanoic acid

4-[methyl-(1-propan-2-ylazepan-4-yl)amino]butanoic acid (PubChem CID 65076652) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 4-[methyl-(1-propan-2-ylazepan-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-(1-propan-2-ylazepan-4-yl)amino]butanoic acid
PubChem CID65076652
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name4-[methyl-(1-propan-2-ylazepan-4-yl)amino]butanoic acid
SMILESCC(C)N1CCCC(N(C)CCCC(=O)O)CC1
InChIInChI=1S/C14H28N2O2/c1-12(2)16-10-4-6-13(8-11-16)15(3)9-5-7-14(17)18/h12-13H,4-11H2,1-3H3,(H,17,18)
InChIKeyQLJIZYXVOAOWGT-UHFFFAOYSA-N
XLogP2.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[methyl-(1-propan-2-ylpiperidin-4-yl)amino]-6-oxohexanoic acid
CID 60953422
4-[propan-2-yl-(1-propan-2-ylpyrrolidin-3-yl)amino]butanoic acid
CID 65058588
3-[cyclopropyl-(1-propan-2-ylpiperidin-4-yl)amino]propanoic acid
CID 65059244
2-[cyclopropylmethyl-(1-propan-2-ylazepan-4-yl)amino]acetic acid
CID 65076862
3-[cyclododecyl(methyl)amino]propanoic acid
CID 65063573
4-[methyl(thian-3-yl)amino]butanoic acid
CID 65068282
3-(N-(1-propan-2-ylpiperidin-4-yl)anilino)propanoic acid
CID 65059132
3-[(1-tert-butylpiperidin-3-yl)-methylamino]propanoic acid
CID 117005069
4-[(2,6-dimethylpiperidine-1-carbonyl)-methylamino]butanoic acid
CID 43329817
3-[propan-2-yl-(1-propan-2-ylpyrrolidin-3-yl)amino]propanoic acid
CID 65056765
3-[cyclopropyl-(4-propan-2-ylpiperazine-1-carbonyl)amino]propanoic acid
CID 61200687
N-cyclohexyl-N-methylcyclohexanamine;hexanedioic acid
CID 70625667

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(1-propan-2-ylazepan-4-yl)amino]butanoic acid?
The IUPAC name of 4-[methyl-(1-propan-2-ylazepan-4-yl)amino]butanoic acid (CID 65076652) is 4-[methyl-(1-propan-2-ylazepan-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-[methyl-(1-propan-2-ylazepan-4-yl)amino]butanoic acid?
The canonical SMILES for 4-[methyl-(1-propan-2-ylazepan-4-yl)amino]butanoic acid is CC(C)N1CCCC(N(C)CCCC(=O)O)CC1.
What is the InChIKey of 4-[methyl-(1-propan-2-ylazepan-4-yl)amino]butanoic acid?
The InChIKey is QLJIZYXVOAOWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-12(2)16-10-4-6-13(8-11-16)15(3)9-5-7-14(17)18/h12-13H,4-11H2,1-3H3,(H,17,18).
What are the key properties of 4-[methyl-(1-propan-2-ylazepan-4-yl)amino]butanoic acid?
4-[methyl-(1-propan-2-ylazepan-4-yl)amino]butanoic acid has a molecular weight of 256.39 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(1-propan-2-ylazepan-4-yl)amino]butanoic acid is sourced from PubChem (CID 65076652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).