3-carboxyphenolate;N,N-diethylpropan-1-amine

C14H22NO3- — CID 54677139

IUPAC3-carboxyphenolate;N,N-diethylpropan-1-amine
SMILESCCCN(CC)CC.O=C(O)c1cccc([O-])c1
InChIInChI=1S/C7H17N.C7H6O3/c1-4-7-8(5-2)6-3;8-6-3-1-2-5(4-6)7(9)10/h4-7H2,1-3H3;1-4,8H,(H,9,10)/p-1
InChIKeyTWNUWXRAFUDGLY-UHFFFAOYSA-M
MW252.33 g/mol
LogP2.20
Rot. Bonds5

About 3-carboxyphenolate;N,N-diethylpropan-1-amine

3-carboxyphenolate;N,N-diethylpropan-1-amine (PubChem CID 54677139) has the molecular formula C14H22NO3- and a molecular weight of 252.33 g/mol. Its IUPAC name is 3-carboxyphenolate;N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-carboxyphenolate;N,N-diethylpropan-1-amine
PubChem CID54677139
Molecular FormulaC14H22NO3-
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name3-carboxyphenolate;N,N-diethylpropan-1-amine
SMILESCCCN(CC)CC.O=C(O)c1cccc([O-])c1
InChIInChI=1S/C7H17N.C7H6O3/c1-4-7-8(5-2)6-3;8-6-3-1-2-5(4-6)7(9)10/h4-7H2,1-3H3;1-4,8H,(H,9,10)/p-1
InChIKeyTWNUWXRAFUDGLY-UHFFFAOYSA-M
XLogP2.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[ethyl(propyl)amino]-1-phenylethanone
CID 43795306
2-carboxyphenolate;N,N-diethylpropan-1-amine
CID 54677140
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CID 22685949
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
4-[[ethyl(propyl)amino]methyl]-3-methylbenzoic acid
CID 114485386
3-[ethyl(propyl)amino]-1-phenylpropan-1-one
CID 62614249
1-carboxy-3-[propyl(sulfinato)amino]benzene
CID 69305222
3-[[ethyl(2-methoxyethyl)amino]methyl]benzoic acid
CID 55136245
4-[ethyl(propyl)amino]-1-phenylbutan-1-one
CID 43792935
3-bromobenzoic acid;ethane
CID 143530590
3-[[2-piperidin-1-ylethyl(propyl)amino]methyl]benzoic acid
CID 122034203
sodium 3-(ditert-butylcarbamoyl)phenolate
CID 68983551

Frequently Asked Questions

What is the IUPAC name of 3-carboxyphenolate;N,N-diethylpropan-1-amine?
The IUPAC name of 3-carboxyphenolate;N,N-diethylpropan-1-amine (CID 54677139) is 3-carboxyphenolate;N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-carboxyphenolate;N,N-diethylpropan-1-amine?
The canonical SMILES for 3-carboxyphenolate;N,N-diethylpropan-1-amine is CCCN(CC)CC.O=C(O)c1cccc([O-])c1.
What is the InChIKey of 3-carboxyphenolate;N,N-diethylpropan-1-amine?
The InChIKey is TWNUWXRAFUDGLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H17N.C7H6O3/c1-4-7-8(5-2)6-3;8-6-3-1-2-5(4-6)7(9)10/h4-7H2,1-3H3;1-4,8H,(H,9,10)/p-1.
What are the key properties of 3-carboxyphenolate;N,N-diethylpropan-1-amine?
3-carboxyphenolate;N,N-diethylpropan-1-amine has a molecular weight of 252.33 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxyphenolate;N,N-diethylpropan-1-amine is sourced from PubChem (CID 54677139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).