2,2-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoic acid

C14H24N2O2 — CID 115221241

IUPAC2,2-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoic acid
SMILESCC(C)(CCNCC(C)(C)c1cc[nH]c1)C(=O)O
InChIInChI=1S/C14H24N2O2/c1-13(2,12(17)18)6-8-16-10-14(3,4)11-5-7-15-9-11/h5,7,9,15-16H,6,8,10H2,1-4H3,(H,17,18)
InChIKeyKOYOVPUUWGWNQU-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.38
Rot. Bonds7

About 2,2-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoic acid

2,2-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoic acid (PubChem CID 115221241) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 2,2-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoic acid
PubChem CID115221241
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name2,2-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoic acid
SMILESCC(C)(CCNCC(C)(C)c1cc[nH]c1)C(=O)O
InChIInChI=1S/C14H24N2O2/c1-13(2,12(17)18)6-8-16-10-14(3,4)11-5-7-15-9-11/h5,7,9,15-16H,6,8,10H2,1-4H3,(H,17,18)
InChIKeyKOYOVPUUWGWNQU-UHFFFAOYSA-N
XLogP2.38
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoic acid with MolForge

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Related Compounds

methyl 4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoate
CID 115233545
[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]methanol
CID 115229652
3,3-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]-4-oxobutanoic acid
CID 115164919
2-methyl-N-(3-piperazin-1-ylpropyl)-2-(1H-pyrrol-3-yl)propan-1-amine
CID 115230643
4-(methylamino)-N-[2-methyl-2-(1H-pyrrol-3-yl)propyl]butanamide
CID 115155852
2-hydroxy-2-methyl-N-[2-methyl-2-(1H-pyrrol-3-yl)propyl]propanamide
CID 115179044
3-methyl-N-propyl-3-(1H-pyrrol-3-yl)butan-1-amine
CID 79829614
[1-[[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]methyl]cyclobutyl]methanol
CID 115247180
2-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]carbamoyl]butanoic acid
CID 115186116
4-[2-(4-tert-butylphenyl)ethylamino]-2,2-dimethylbutanoic acid
CID 122127415
4-[2-(4-ethylphenyl)ethylamino]-2,2-dimethylbutanoic acid
CID 115221175
2-(hydroxymethyl)-3-methyl-N-[2-methyl-2-(1H-pyrrol-3-yl)propyl]butanamide
CID 115187443

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoic acid (CID 115221241) is 2,2-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoic acid is CC(C)(CCNCC(C)(C)c1cc[nH]c1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoic acid?
The InChIKey is KOYOVPUUWGWNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-13(2,12(17)18)6-8-16-10-14(3,4)11-5-7-15-9-11/h5,7,9,15-16H,6,8,10H2,1-4H3,(H,17,18).
What are the key properties of 2,2-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoic acid?
2,2-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoic acid has a molecular weight of 252.36 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoic acid is sourced from PubChem (CID 115221241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).