2-amino-5-[(2,2-dimethylcyclopropyl)methylamino]-3-methylbenzoic acid

C14H20N2O2 — CID 114107443

IUPAC2-amino-5-[(2,2-dimethylcyclopropyl)methylamino]-3-methylbenzoic acid
SMILESCc1cc(NCC2CC2(C)C)cc(C(=O)O)c1N
InChIInChI=1S/C14H20N2O2/c1-8-4-10(5-11(12(8)15)13(17)18)16-7-9-6-14(9,2)3/h4-5,9,16H,6-7,15H2,1-3H3,(H,17,18)
InChIKeyCMGUPPIIBYDQTF-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.73
Rot. Bonds4

About 2-amino-5-[(2,2-dimethylcyclopropyl)methylamino]-3-methylbenzoic acid

2-amino-5-[(2,2-dimethylcyclopropyl)methylamino]-3-methylbenzoic acid (PubChem CID 114107443) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-amino-5-[(2,2-dimethylcyclopropyl)methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-amino-5-[(2,2-dimethylcyclopropyl)methylamino]-3-methylbenzoic acid
PubChem CID114107443
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-amino-5-[(2,2-dimethylcyclopropyl)methylamino]-3-methylbenzoic acid
SMILESCc1cc(NCC2CC2(C)C)cc(C(=O)O)c1N
InChIInChI=1S/C14H20N2O2/c1-8-4-10(5-11(12(8)15)13(17)18)16-7-9-6-14(9,2)3/h4-5,9,16H,6-7,15H2,1-3H3,(H,17,18)
InChIKeyCMGUPPIIBYDQTF-UHFFFAOYSA-N
XLogP2.73
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 67069
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CID 643299
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CID 66642
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CID 205327
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CID 81095
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CID 19826721
CID 19826721
CID 119936
CID 119936
CID 266800
CID 266800
CID 23366730
CID 23366730
CID 170890
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CID 23456902
CID 23456902
CID 12715794
CID 12715794

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(2,2-dimethylcyclopropyl)methylamino]-3-methylbenzoic acid?
The IUPAC name of 2-amino-5-[(2,2-dimethylcyclopropyl)methylamino]-3-methylbenzoic acid (CID 114107443) is 2-amino-5-[(2,2-dimethylcyclopropyl)methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 2-amino-5-[(2,2-dimethylcyclopropyl)methylamino]-3-methylbenzoic acid?
The canonical SMILES for 2-amino-5-[(2,2-dimethylcyclopropyl)methylamino]-3-methylbenzoic acid is Cc1cc(NCC2CC2(C)C)cc(C(=O)O)c1N.
What is the InChIKey of 2-amino-5-[(2,2-dimethylcyclopropyl)methylamino]-3-methylbenzoic acid?
The InChIKey is CMGUPPIIBYDQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-8-4-10(5-11(12(8)15)13(17)18)16-7-9-6-14(9,2)3/h4-5,9,16H,6-7,15H2,1-3H3,(H,17,18).
What are the key properties of 2-amino-5-[(2,2-dimethylcyclopropyl)methylamino]-3-methylbenzoic acid?
2-amino-5-[(2,2-dimethylcyclopropyl)methylamino]-3-methylbenzoic acid has a molecular weight of 248.33 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(2,2-dimethylcyclopropyl)methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 114107443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).