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

C15H21NO3 — CID 81305400

IUPAC2-[cyclopropylmethyl(propan-2-yl)amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(N(CC2CC2)C(C)C)c1
InChIInChI=1S/C15H21NO3/c1-10(2)16(9-11-4-5-11)14-8-12(19-3)6-7-13(14)15(17)18/h6-8,10-11H,4-5,9H2,1-3H3,(H,17,18)
InChIKeySPRBXLQBTIZDDY-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.02
Rot. Bonds6

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

2-[cyclopropylmethyl(propan-2-yl)amino]-4-methoxybenzoic acid (PubChem CID 81305400) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[cyclopropylmethyl(propan-2-yl)amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl(propan-2-yl)amino]-4-methoxybenzoic acid
PubChem CID81305400
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[cyclopropylmethyl(propan-2-yl)amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(N(CC2CC2)C(C)C)c1
InChIInChI=1S/C15H21NO3/c1-10(2)16(9-11-4-5-11)14-8-12(19-3)6-7-13(14)15(17)18/h6-8,10-11H,4-5,9H2,1-3H3,(H,17,18)
InChIKeySPRBXLQBTIZDDY-UHFFFAOYSA-N
XLogP3.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl(propan-2-yl)amino]-4-methoxybenzoic acid?
The IUPAC name of 2-[cyclopropylmethyl(propan-2-yl)amino]-4-methoxybenzoic acid (CID 81305400) is 2-[cyclopropylmethyl(propan-2-yl)amino]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[cyclopropylmethyl(propan-2-yl)amino]-4-methoxybenzoic acid?
The canonical SMILES for 2-[cyclopropylmethyl(propan-2-yl)amino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(N(CC2CC2)C(C)C)c1.
What is the InChIKey of 2-[cyclopropylmethyl(propan-2-yl)amino]-4-methoxybenzoic acid?
The InChIKey is SPRBXLQBTIZDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10(2)16(9-11-4-5-11)14-8-12(19-3)6-7-13(14)15(17)18/h6-8,10-11H,4-5,9H2,1-3H3,(H,17,18).
What are the key properties of 2-[cyclopropylmethyl(propan-2-yl)amino]-4-methoxybenzoic acid?
2-[cyclopropylmethyl(propan-2-yl)amino]-4-methoxybenzoic acid has a molecular weight of 263.34 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl(propan-2-yl)amino]-4-methoxybenzoic acid is sourced from PubChem (CID 81305400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).