methyl 4-chloro-3-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzoate

C15H21ClN2O2 — CID 120838389

IUPACmethyl 4-chloro-3-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzoate
SMILESCNCC1CCN(Cc2cc(C(=O)OC)ccc2Cl)C1
InChIInChI=1S/C15H21ClN2O2/c1-17-8-11-5-6-18(9-11)10-13-7-12(15(19)20-2)3-4-14(13)16/h3-4,7,11,17H,5-6,8-10H2,1-2H3
InChIKeyANNAYIXIXIMNIB-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.17
Rot. Bonds5

About methyl 4-chloro-3-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzoate

methyl 4-chloro-3-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzoate (PubChem CID 120838389) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is methyl 4-chloro-3-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzoate
PubChem CID120838389
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Namemethyl 4-chloro-3-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzoate
SMILESCNCC1CCN(Cc2cc(C(=O)OC)ccc2Cl)C1
InChIInChI=1S/C15H21ClN2O2/c1-17-8-11-5-6-18(9-11)10-13-7-12(15(19)20-2)3-4-14(13)16/h3-4,7,11,17H,5-6,8-10H2,1-2H3
InChIKeyANNAYIXIXIMNIB-UHFFFAOYSA-N
XLogP2.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-chloro-3-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-chloro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoate
CID 120835692
methyl 3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-chlorobenzoate
CID 120845913
methyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 110027496
methyl 3-[(3-aminopiperidin-1-yl)methyl]-4-chlorobenzoate
CID 120834745
methyl 3-[[3-(aminomethyl)piperidin-1-yl]methyl]-4-chlorobenzoate
CID 120836635
methyl 4-chloro-3-[(3-hydroxypiperidin-1-yl)methyl]benzoate
CID 110027489
1-[1-[(2-chloro-5-methoxyphenyl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120965928
methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate
CID 110027492
methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride
CID 120833596
1-[1-[(5-bromo-2-chlorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119922600
methyl 3-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate
CID 119961224
2,4-dichloro-6-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenol
CID 63263503

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-chloro-3-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzoate (CID 120838389) is methyl 4-chloro-3-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzoate is CNCC1CCN(Cc2cc(C(=O)OC)ccc2Cl)C1.
What is the InChIKey of methyl 4-chloro-3-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzoate?
The InChIKey is ANNAYIXIXIMNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-17-8-11-5-6-18(9-11)10-13-7-12(15(19)20-2)3-4-14(13)16/h3-4,7,11,17H,5-6,8-10H2,1-2H3.
What are the key properties of methyl 4-chloro-3-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzoate?
methyl 4-chloro-3-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzoate has a molecular weight of 296.80 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 120838389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).