3-amino-4-[cyclopropylmethyl(propan-2-yl)amino]benzoic acid

C14H20N2O2 — CID 55000222

IUPAC3-amino-4-[cyclopropylmethyl(propan-2-yl)amino]benzoic acid
SMILESCC(C)N(CC1CC1)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C14H20N2O2/c1-9(2)16(8-10-3-4-10)13-6-5-11(14(17)18)7-12(13)15/h5-7,9-10H,3-4,8,15H2,1-2H3,(H,17,18)
InChIKeyZYWORVSTEWDUCI-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.59
Rot. Bonds5

About 3-amino-4-[cyclopropylmethyl(propan-2-yl)amino]benzoic acid

3-amino-4-[cyclopropylmethyl(propan-2-yl)amino]benzoic acid (PubChem CID 55000222) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-amino-4-[cyclopropylmethyl(propan-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[cyclopropylmethyl(propan-2-yl)amino]benzoic acid
PubChem CID55000222
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-amino-4-[cyclopropylmethyl(propan-2-yl)amino]benzoic acid
SMILESCC(C)N(CC1CC1)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C14H20N2O2/c1-9(2)16(8-10-3-4-10)13-6-5-11(14(17)18)7-12(13)15/h5-7,9-10H,3-4,8,15H2,1-2H3,(H,17,18)
InChIKeyZYWORVSTEWDUCI-UHFFFAOYSA-N
XLogP2.59
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.59
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-amino-4-[2-hydroxyethyl(propan-2-yl)amino]benzoic acid
CID 54994936
5-amino-6-[cyclopropylmethyl(propan-2-yl)amino]pyridine-3-carboxylic acid
CID 81439216
3-amino-4-[3-[fluoro(propyl)amino]propyl-propan-2-ylamino]benzoic acid
CID 143307514
3-amino-4-[cyclohexyl(methyl)amino]benzoic acid
CID 54888169
3-amino-4-[ethyl(propan-2-ylsulfonyl)amino]benzoic acid
CID 63119114
3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
2-[cyclopropylmethyl(propan-2-yl)amino]-4-methoxybenzoic acid
CID 81305400
4-bromo-2-N-(cyclopropylmethyl)-2-N-propan-2-ylbenzene-1,2-diamine
CID 65342336
3-amino-4-[(1-amino-1-oxobutan-2-yl)-ethylamino]benzoic acid
CID 63119026
3-amino-4-[1-carboxybutyl(ethyl)amino]benzoic acid
CID 83040848
3-amino-4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzoic acid
CID 55003908
3-bromo-4-[cyclopropylmethyl(methyl)amino]benzoic acid
CID 82800575

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[cyclopropylmethyl(propan-2-yl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[cyclopropylmethyl(propan-2-yl)amino]benzoic acid (CID 55000222) is 3-amino-4-[cyclopropylmethyl(propan-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[cyclopropylmethyl(propan-2-yl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[cyclopropylmethyl(propan-2-yl)amino]benzoic acid is CC(C)N(CC1CC1)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[cyclopropylmethyl(propan-2-yl)amino]benzoic acid?
The InChIKey is ZYWORVSTEWDUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-9(2)16(8-10-3-4-10)13-6-5-11(14(17)18)7-12(13)15/h5-7,9-10H,3-4,8,15H2,1-2H3,(H,17,18).
What are the key properties of 3-amino-4-[cyclopropylmethyl(propan-2-yl)amino]benzoic acid?
3-amino-4-[cyclopropylmethyl(propan-2-yl)amino]benzoic acid has a molecular weight of 248.33 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[cyclopropylmethyl(propan-2-yl)amino]benzoic acid is sourced from PubChem (CID 55000222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).