2-[(3,3-dimethylbutylamino)methyl]cyclopropane-1-carboxylic acid

C11H21NO2 — CID 115221630

IUPAC2-[(3,3-dimethylbutylamino)methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)CCNCC1CC1C(=O)O
InChIInChI=1S/C11H21NO2/c1-11(2,3)4-5-12-7-8-6-9(8)10(13)14/h8-9,12H,4-7H2,1-3H3,(H,13,14)
InChIKeyGFFURESCOIBALL-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.73
Rot. Bonds5

About 2-[(3,3-dimethylbutylamino)methyl]cyclopropane-1-carboxylic acid

2-[(3,3-dimethylbutylamino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 115221630) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 2-[(3,3-dimethylbutylamino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3,3-dimethylbutylamino)methyl]cyclopropane-1-carboxylic acid
PubChem CID115221630
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name2-[(3,3-dimethylbutylamino)methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)CCNCC1CC1C(=O)O
InChIInChI=1S/C11H21NO2/c1-11(2,3)4-5-12-7-8-6-9(8)10(13)14/h8-9,12H,4-7H2,1-3H3,(H,13,14)
InChIKeyGFFURESCOIBALL-UHFFFAOYSA-N
XLogP1.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,2,3,3-tetramethylbutylamino)methyl]cyclopropane-1-carboxylic acid
CID 115221739
2-(3,3-dimethylbutylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120975213
2-[[(3-methoxy-3-methylbutyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 103034722
2-[[(2,3,4-trimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115221551
2-[(cyclohexylmethylamino)methyl]cyclopropane-1-carboxylic acid
CID 115221553
4,5-bis(2,2-dimethylpropyl)cyclohexane-1,2-dicarboxylic acid
CID 155177346
2-(3,3-dimethylbutyl)cyclobutane-1-carboxylic acid
CID 81009340
2-[[2-(4-fluorophenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid
CID 115221637
2-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid
CID 115221646
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,3-dimethylbutan-1-amine
CID 115685496
2-[[[2-methyl-2-(1-methylpiperidin-3-yl)propyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115221764
2-[[2,2-dimethylpropyl(methyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115221565

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethylbutylamino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(3,3-dimethylbutylamino)methyl]cyclopropane-1-carboxylic acid (CID 115221630) is 2-[(3,3-dimethylbutylamino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(3,3-dimethylbutylamino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(3,3-dimethylbutylamino)methyl]cyclopropane-1-carboxylic acid is CC(C)(C)CCNCC1CC1C(=O)O.
What is the InChIKey of 2-[(3,3-dimethylbutylamino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is GFFURESCOIBALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-11(2,3)4-5-12-7-8-6-9(8)10(13)14/h8-9,12H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 2-[(3,3-dimethylbutylamino)methyl]cyclopropane-1-carboxylic acid?
2-[(3,3-dimethylbutylamino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 199.29 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethylbutylamino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115221630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).