4-chloro-2-[cyclobutylmethyl(ethyl)amino]benzoic acid

C14H18ClNO2 — CID 107399503

IUPAC4-chloro-2-[cyclobutylmethyl(ethyl)amino]benzoic acid
SMILESCCN(CC1CCC1)c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C14H18ClNO2/c1-2-16(9-10-4-3-5-10)13-8-11(15)6-7-12(13)14(17)18/h6-8,10H,2-5,9H2,1H3,(H,17,18)
InChIKeyKVPUIPSGECDHPN-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.66
Rot. Bonds5

About 4-chloro-2-[cyclobutylmethyl(ethyl)amino]benzoic acid

4-chloro-2-[cyclobutylmethyl(ethyl)amino]benzoic acid (PubChem CID 107399503) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 4-chloro-2-[cyclobutylmethyl(ethyl)amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[cyclobutylmethyl(ethyl)amino]benzoic acid
PubChem CID107399503
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name4-chloro-2-[cyclobutylmethyl(ethyl)amino]benzoic acid
SMILESCCN(CC1CCC1)c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C14H18ClNO2/c1-2-16(9-10-4-3-5-10)13-8-11(15)6-7-12(13)14(17)18/h6-8,10H,2-5,9H2,1H3,(H,17,18)
InChIKeyKVPUIPSGECDHPN-UHFFFAOYSA-N
XLogP3.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-[cyclobutylmethyl(ethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 107398964
4-chloro-2-(dipropylamino)benzoic acid
CID 63515020
4-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid
CID 114845016
4-[cyclobutylmethyl(ethyl)amino]pyridine-3-carboxylic acid
CID 107399152
4-chloro-2-[cyclopentyl(methyl)amino]benzoic acid
CID 63081490
1-[5-chloro-3-[cyclopentylmethyl(ethyl)amino]-2-methylphenyl]ethanone
CID 129109141
4-chloro-2-[2-cyanoethyl(ethyl)amino]benzoic acid
CID 114845031
4-chloro-2-[cyclopropyl(methyl)amino]benzoic acid
CID 63081321
2-[cyclopropylmethyl(propyl)amino]-4-methylbenzoic acid
CID 62701337
2-[cyclobutylmethyl(ethyl)amino]-3-methylbenzoic acid
CID 107402214
4-[cyclopropylmethyl(ethyl)amino]-2-methylbenzoic acid
CID 63954988
2-[bis(3-methylbutyl)amino]-4-chlorobenzoic acid
CID 107870293

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[cyclobutylmethyl(ethyl)amino]benzoic acid?
The IUPAC name of 4-chloro-2-[cyclobutylmethyl(ethyl)amino]benzoic acid (CID 107399503) is 4-chloro-2-[cyclobutylmethyl(ethyl)amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[cyclobutylmethyl(ethyl)amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[cyclobutylmethyl(ethyl)amino]benzoic acid is CCN(CC1CCC1)c1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[cyclobutylmethyl(ethyl)amino]benzoic acid?
The InChIKey is KVPUIPSGECDHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-2-16(9-10-4-3-5-10)13-8-11(15)6-7-12(13)14(17)18/h6-8,10H,2-5,9H2,1H3,(H,17,18).
What are the key properties of 4-chloro-2-[cyclobutylmethyl(ethyl)amino]benzoic acid?
4-chloro-2-[cyclobutylmethyl(ethyl)amino]benzoic acid has a molecular weight of 267.76 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[cyclobutylmethyl(ethyl)amino]benzoic acid is sourced from PubChem (CID 107399503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).