2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid

C18H28N2O2 — CID 90458916

IUPAC2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C2CC2C(=O)O)cc1N
InChIInChI=1S/C18H28N2O2/c1-11(2)9-20(10-12(3)4)17-6-5-13(7-16(17)19)14-8-15(14)18(21)22/h5-7,11-12,14-15H,8-10,19H2,1-4H3,(H,21,22)
InChIKeyNMQBEIVKUGMVSL-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.58
Rot. Bonds7

About 2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid

2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 90458916) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID90458916
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C2CC2C(=O)O)cc1N
InChIInChI=1S/C18H28N2O2/c1-11(2)9-20(10-12(3)4)17-6-5-13(7-16(17)19)14-8-15(14)18(21)22/h5-7,11-12,14-15H,8-10,19H2,1-4H3,(H,21,22)
InChIKeyNMQBEIVKUGMVSL-UHFFFAOYSA-N
XLogP3.58
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[bis(2-methylpropyl)amino]-3-(N-carbamoyl-2-methylanilino)phenyl]cyclopropane-1-carboxylic acid
CID 90463237
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 118676114
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676125
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676093
2-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid;cyclobutane
CID 144715869
5-amino-2-[bis(2-methylpropyl)amino]benzoic acid
CID 61376744
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 146471994
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[3-(4-fluorophenyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 85472266
trans-(1R,2R)-2-[4-(2-methylpropyl)phenyl]cyclopropane-1-carboxylic acid
CID 94682447
3-amino-4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzoic acid
CID 55003908
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 39244283
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 43810303

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid (CID 90458916) is 2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid is CC(C)CN(CC(C)C)c1ccc(C2CC2C(=O)O)cc1N.
What is the InChIKey of 2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is NMQBEIVKUGMVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-11(2)9-20(10-12(3)4)17-6-5-13(7-16(17)19)14-8-15(14)18(21)22/h5-7,11-12,14-15H,8-10,19H2,1-4H3,(H,21,22).
What are the key properties of 2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid?
2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 304.43 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90458916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).