4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid

C15H22ClNO3 — CID 102669914

IUPAC4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid
SMILESCCC(C)N(CCOC)Cc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C15H22ClNO3/c1-4-11(2)17(7-8-20-3)10-13-6-5-12(15(18)19)9-14(13)16/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,18,19)
InChIKeyNEYWTGPUTASSJM-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.29
Rot. Bonds8

About 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid

4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid (PubChem CID 102669914) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid
PubChem CID102669914
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Name4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid
SMILESCCC(C)N(CCOC)Cc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C15H22ClNO3/c1-4-11(2)17(7-8-20-3)10-13-6-5-12(15(18)19)9-14(13)16/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,18,19)
InChIKeyNEYWTGPUTASSJM-UHFFFAOYSA-N
XLogP3.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[butan-2-yl(butyl)amino]methyl]-3-chlorobenzoic acid
CID 102669943
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzoic acid
CID 63075063
4-[[bis(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid
CID 102669921
3-fluoro-4-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid
CID 63075070
4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid
CID 82965404
3-chloro-4-[[ethyl(2-methylbutyl)amino]methyl]benzoic acid
CID 102670002
3-[[butan-2-yl(ethyl)amino]methyl]-4-methoxybenzoic acid
CID 62018229
3-chloro-4-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid
CID 63088651
4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid
CID 102669802
2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]acetic acid
CID 105345880
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482555
3-chloro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid
CID 103175941

Frequently Asked Questions

What is the IUPAC name of 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid?
The IUPAC name of 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid (CID 102669914) is 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid.
What is the SMILES notation for 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid?
The canonical SMILES for 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid is CCC(C)N(CCOC)Cc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid?
The InChIKey is NEYWTGPUTASSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-4-11(2)17(7-8-20-3)10-13-6-5-12(15(18)19)9-14(13)16/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,18,19).
What are the key properties of 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid?
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid has a molecular weight of 299.80 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid is sourced from PubChem (CID 102669914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).