3-(3-amino-N-propylanilino)-2,2-dimethylpropanoic acid

C14H22N2O2 — CID 79624524

IUPAC3-(3-amino-N-propylanilino)-2,2-dimethylpropanoic acid
SMILESCCCN(CC(C)(C)C(=O)O)c1cccc(N)c1
InChIInChI=1S/C14H22N2O2/c1-4-8-16(10-14(2,3)13(17)18)12-7-5-6-11(15)9-12/h5-7,9H,4,8,10,15H2,1-3H3,(H,17,18)
InChIKeyGFZIFEXSTCQPPL-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.60
Rot. Bonds6

About 3-(3-amino-N-propylanilino)-2,2-dimethylpropanoic acid

3-(3-amino-N-propylanilino)-2,2-dimethylpropanoic acid (PubChem CID 79624524) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-(3-amino-N-propylanilino)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3-amino-N-propylanilino)-2,2-dimethylpropanoic acid
PubChem CID79624524
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-(3-amino-N-propylanilino)-2,2-dimethylpropanoic acid
SMILESCCCN(CC(C)(C)C(=O)O)c1cccc(N)c1
InChIInChI=1S/C14H22N2O2/c1-4-8-16(10-14(2,3)13(17)18)12-7-5-6-11(15)9-12/h5-7,9H,4,8,10,15H2,1-3H3,(H,17,18)
InChIKeyGFZIFEXSTCQPPL-UHFFFAOYSA-N
XLogP2.60
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.60
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

3-N-ethyl-3-N-propylbenzene-1,3-diamine
CID 43268426
3-N-(3-methylsulfonylpropyl)-3-N-propylbenzene-1,3-diamine
CID 55175556
3-(3-amino-N-propylanilino)propane-1,2-diol
CID 82850677
3-[3-(diethylamino)phenyl]-2,2-dimethylpropanoic acid
CID 117376875
3-N-propyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine
CID 63230380
2-amino-3-(N-butylanilino)-2-methylpropanamide
CID 64585233
3-(3-amino-N-ethylanilino)propan-1-ol
CID 63229758
3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 55175554
N-(3-aminophenyl)-2-phenylsulfanyl-N-propylacetamide
CID 79212146
2-(3-amino-N-propylanilino)pentanoic acid
CID 83041157
3-N-[(3-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 63230562
1-(3-aminophenyl)-3-ethyl-1-propylurea
CID 63230299

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-N-propylanilino)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3-amino-N-propylanilino)-2,2-dimethylpropanoic acid (CID 79624524) is 3-(3-amino-N-propylanilino)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3-amino-N-propylanilino)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3-amino-N-propylanilino)-2,2-dimethylpropanoic acid is CCCN(CC(C)(C)C(=O)O)c1cccc(N)c1.
What is the InChIKey of 3-(3-amino-N-propylanilino)-2,2-dimethylpropanoic acid?
The InChIKey is GFZIFEXSTCQPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-4-8-16(10-14(2,3)13(17)18)12-7-5-6-11(15)9-12/h5-7,9H,4,8,10,15H2,1-3H3,(H,17,18).
What are the key properties of 3-(3-amino-N-propylanilino)-2,2-dimethylpropanoic acid?
3-(3-amino-N-propylanilino)-2,2-dimethylpropanoic acid has a molecular weight of 250.34 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-N-propylanilino)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79624524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).