3-chloro-4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]benzoic acid

C15H20ClNO3 — CID 102670015

IUPAC3-chloro-4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]benzoic acid
SMILESCN(CCOCC1CC1)Cc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C15H20ClNO3/c1-17(6-7-20-10-11-2-3-11)9-13-5-4-12(15(18)19)8-14(13)16/h4-5,8,11H,2-3,6-7,9-10H2,1H3,(H,18,19)
InChIKeyLVUOGWQIYIKBBT-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.90
Rot. Bonds8

About 3-chloro-4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]benzoic acid

3-chloro-4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]benzoic acid (PubChem CID 102670015) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 3-chloro-4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]benzoic acid
PubChem CID102670015
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name3-chloro-4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]benzoic acid
SMILESCN(CCOCC1CC1)Cc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C15H20ClNO3/c1-17(6-7-20-10-11-2-3-11)9-13-5-4-12(15(18)19)8-14(13)16/h4-5,8,11H,2-3,6-7,9-10H2,1H3,(H,18,19)
InChIKeyLVUOGWQIYIKBBT-UHFFFAOYSA-N
XLogP2.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid
CID 102669802
3-chloro-4-[[cyclobutyl(methyl)amino]methyl]benzoic acid
CID 102670029
3-chloro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid
CID 102669926
4-[[bis(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid
CID 102669921
4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-3-(trifluoromethyl)aniline
CID 81117841
3-chloro-4-[[methyl(oxolan-3-yl)amino]methyl]benzoic acid
CID 102670020
3-chloro-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid
CID 102669868
3-bromo-4-[[cyclopropylmethyl(methyl)amino]methyl]benzoic acid
CID 102767076
3-bromo-4-(cyclopropylmethoxymethyl)benzoic acid
CID 102765407
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid
CID 102669914
3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]benzoic acid
CID 63072987
3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid
CID 102669858

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]benzoic acid?
The IUPAC name of 3-chloro-4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]benzoic acid (CID 102670015) is 3-chloro-4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]benzoic acid is CN(CCOCC1CC1)Cc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]benzoic acid?
The InChIKey is LVUOGWQIYIKBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-17(6-7-20-10-11-2-3-11)9-13-5-4-12(15(18)19)8-14(13)16/h4-5,8,11H,2-3,6-7,9-10H2,1H3,(H,18,19).
What are the key properties of 3-chloro-4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]benzoic acid?
3-chloro-4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]benzoic acid has a molecular weight of 297.78 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 102670015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).