methyl 4-chloro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]benzoate

C16H23ClN2O2 — CID 120838250

IUPACmethyl 4-chloro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]benzoate
SMILESCCCN(Cc1cc(C(=O)OC)ccc1Cl)C1CCNC1
InChIInChI=1S/C16H23ClN2O2/c1-3-8-19(14-6-7-18-10-14)11-13-9-12(16(20)21-2)4-5-15(13)17/h4-5,9,14,18H,3,6-8,10-11H2,1-2H3
InChIKeyVVOYZRUXBFUOBO-UHFFFAOYSA-N
MW310.82 g/mol
LogP2.70
Rot. Bonds6

About methyl 4-chloro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]benzoate

methyl 4-chloro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]benzoate (PubChem CID 120838250) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is methyl 4-chloro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]benzoate
PubChem CID120838250
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Namemethyl 4-chloro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]benzoate
SMILESCCCN(Cc1cc(C(=O)OC)ccc1Cl)C1CCNC1
InChIInChI=1S/C16H23ClN2O2/c1-3-8-19(14-6-7-18-10-14)11-13-9-12(16(20)21-2)4-5-15(13)17/h4-5,9,14,18H,3,6-8,10-11H2,1-2H3
InChIKeyVVOYZRUXBFUOBO-UHFFFAOYSA-N
XLogP2.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloro-3-[[methyl(piperidin-4-yl)amino]methyl]benzoate;hydrochloride
CID 120835241
methyl 3-[[piperidin-4-yl(propyl)amino]methyl]benzoate;hydrochloride
CID 120835573
N-[(2,5-dichlorophenyl)methyl]-N-propylpiperidin-3-amine
CID 65316896
N-[(2-ethylphenyl)methyl]-N-propylpyrrolidin-3-amine
CID 63300786
N-[(4-chloro-2-fluorophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 114851223
N-[(4,6-dichloro-3-pyridinyl)methyl]-N-propylpyrrolidin-3-amine
CID 116519800
methyl 3-chloro-4-[piperidin-4-yl(propyl)sulfamoyl]benzoate;hydrochloride
CID 119993955
N-[(2,6-dichlorophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 55204961
1-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]-4-methoxyphenyl]ethanone
CID 63299582
methyl 3-methyl-4-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride
CID 119976762
methyl 4-chloro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoate
CID 120839051
N-[(2-methoxy-5-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 63304118

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]benzoate?
The IUPAC name of methyl 4-chloro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]benzoate (CID 120838250) is methyl 4-chloro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]benzoate is CCCN(Cc1cc(C(=O)OC)ccc1Cl)C1CCNC1.
What is the InChIKey of methyl 4-chloro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]benzoate?
The InChIKey is VVOYZRUXBFUOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-3-8-19(14-6-7-18-10-14)11-13-9-12(16(20)21-2)4-5-15(13)17/h4-5,9,14,18H,3,6-8,10-11H2,1-2H3.
What are the key properties of methyl 4-chloro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]benzoate?
methyl 4-chloro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]benzoate has a molecular weight of 310.82 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]benzoate is sourced from PubChem (CID 120838250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).