1-[[4-(2-methylpropyl)anilino]methyl]cyclopropane-1-carboxylic acid

C15H21NO2 — CID 115242698

IUPAC1-[[4-(2-methylpropyl)anilino]methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)Cc1ccc(NCC2(C(=O)O)CC2)cc1
InChIInChI=1S/C15H21NO2/c1-11(2)9-12-3-5-13(6-4-12)16-10-15(7-8-15)14(17)18/h3-6,11,16H,7-10H2,1-2H3,(H,17,18)
InChIKeyPWHGSVBGGQTBPQ-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.16
Rot. Bonds6

About 1-[[4-(2-methylpropyl)anilino]methyl]cyclopropane-1-carboxylic acid

1-[[4-(2-methylpropyl)anilino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115242698) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[[4-(2-methylpropyl)anilino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(2-methylpropyl)anilino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115242698
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-[[4-(2-methylpropyl)anilino]methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)Cc1ccc(NCC2(C(=O)O)CC2)cc1
InChIInChI=1S/C15H21NO2/c1-11(2)9-12-3-5-13(6-4-12)16-10-15(7-8-15)14(17)18/h3-6,11,16H,7-10H2,1-2H3,(H,17,18)
InChIKeyPWHGSVBGGQTBPQ-UHFFFAOYSA-N
XLogP3.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1-aminocyclopropyl)methyl]-4-(2-methylpropyl)aniline
CID 115256344
1-(aminomethyl)-N-[4-(2-methylpropyl)phenyl]cyclopropane-1-carboxamide
CID 115182510
1-[[4-(trifluoromethyl)anilino]methyl]cyclopropane-1-carboxylic acid
CID 115450323
[4-(2-methylpropyl)phenyl]carbamic acid
CID 115170610
2-[4-(2-methylpropyl)anilino]acetamide
CID 96671110
1-[[4-(propylsulfamoyl)anilino]methyl]cyclopropane-1-carboxylic acid
CID 115450505
2-[[4-(2-methylpropyl)anilino]methyl]cyclopropane-1-carboxylic acid
CID 115221256
3-[4-(2-methylpropyl)anilino]-3-oxopropanoic acid
CID 115163213
1-[(3-bromo-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid
CID 115242707
1-[4-(2-methylpropyl)phenyl]cyclopropane-1-carbohydrazide
CID 116844123
1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433296
[4-(2-methylpropyl)phenyl]carbamothioic S-acid
CID 115169658

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methylpropyl)anilino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-(2-methylpropyl)anilino]methyl]cyclopropane-1-carboxylic acid (CID 115242698) is 1-[[4-(2-methylpropyl)anilino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(2-methylpropyl)anilino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(2-methylpropyl)anilino]methyl]cyclopropane-1-carboxylic acid is CC(C)Cc1ccc(NCC2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[[4-(2-methylpropyl)anilino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is PWHGSVBGGQTBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11(2)9-12-3-5-13(6-4-12)16-10-15(7-8-15)14(17)18/h3-6,11,16H,7-10H2,1-2H3,(H,17,18).
What are the key properties of 1-[[4-(2-methylpropyl)anilino]methyl]cyclopropane-1-carboxylic acid?
1-[[4-(2-methylpropyl)anilino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 247.34 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methylpropyl)anilino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115242698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).