methyl 2-chloro-4-[3-(dimethylamino)propyl]benzoate

C13H18ClNO2 — CID 70061712

IUPACmethyl 2-chloro-4-[3-(dimethylamino)propyl]benzoate
SMILESCOC(=O)c1ccc(CCCN(C)C)cc1Cl
InChIInChI=1S/C13H18ClNO2/c1-15(2)8-4-5-10-6-7-11(12(14)9-10)13(16)17-3/h6-7,9H,4-5,8H2,1-3H3
InChIKeyCROHDTLHBVTRRD-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.62
Rot. Bonds5

About methyl 2-chloro-4-[3-(dimethylamino)propyl]benzoate

methyl 2-chloro-4-[3-(dimethylamino)propyl]benzoate (PubChem CID 70061712) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is methyl 2-chloro-4-[3-(dimethylamino)propyl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[3-(dimethylamino)propyl]benzoate
PubChem CID70061712
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Namemethyl 2-chloro-4-[3-(dimethylamino)propyl]benzoate
SMILESCOC(=O)c1ccc(CCCN(C)C)cc1Cl
InChIInChI=1S/C13H18ClNO2/c1-15(2)8-4-5-10-6-7-11(12(14)9-10)13(16)17-3/h6-7,9H,4-5,8H2,1-3H3
InChIKeyCROHDTLHBVTRRD-UHFFFAOYSA-N
XLogP2.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 2-chloro-4-[3-(dimethylamino)prop-2-enyl]benzoate
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ethyl 4-(3-bromopropyl)-2-chlorobenzoate
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13-(3,4-dichlorophenyl)-N,N-dimethyltridecan-1-amine
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2-chloro-1-methoxycarbonyl-4-[methyl(sulfino)amino]benzene
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1-(4-butyl-2-chlorophenyl)ethanone
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methyl 2-ethyl-4-(3-hydroxypropyl)benzoate
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methyl 2-chloro-4-(hydrazinecarbonyl)benzoate
CID 67050317

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[3-(dimethylamino)propyl]benzoate?
The IUPAC name of methyl 2-chloro-4-[3-(dimethylamino)propyl]benzoate (CID 70061712) is methyl 2-chloro-4-[3-(dimethylamino)propyl]benzoate.
What is the SMILES notation for methyl 2-chloro-4-[3-(dimethylamino)propyl]benzoate?
The canonical SMILES for methyl 2-chloro-4-[3-(dimethylamino)propyl]benzoate is COC(=O)c1ccc(CCCN(C)C)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[3-(dimethylamino)propyl]benzoate?
The InChIKey is CROHDTLHBVTRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-15(2)8-4-5-10-6-7-11(12(14)9-10)13(16)17-3/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of methyl 2-chloro-4-[3-(dimethylamino)propyl]benzoate?
methyl 2-chloro-4-[3-(dimethylamino)propyl]benzoate has a molecular weight of 255.75 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[3-(dimethylamino)propyl]benzoate is sourced from PubChem (CID 70061712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).