3-(dimethylamino)propyl 3-methoxybenzoate;hydrochloride

C13H20ClNO3 — CID 2913040

IUPAC3-(dimethylamino)propyl 3-methoxybenzoate;hydrochloride
SMILESCOc1cccc(C(=O)OCCCN(C)C)c1.Cl
InChIInChI=1S/C13H19NO3.ClH/c1-14(2)8-5-9-17-13(15)11-6-4-7-12(10-11)16-3;/h4,6-7,10H,5,8-9H2,1-3H3;1H
InChIKeyCBKUJARDQJLEFT-UHFFFAOYSA-N
MW273.76 g/mol
LogP2.23
Rot. Bonds6

About 3-(dimethylamino)propyl 3-methoxybenzoate;hydrochloride

3-(dimethylamino)propyl 3-methoxybenzoate;hydrochloride (PubChem CID 2913040) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 3-methoxybenzoate;hydrochloride.

Molecular Properties

Compound Name3-(dimethylamino)propyl 3-methoxybenzoate;hydrochloride
PubChem CID2913040
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Name3-(dimethylamino)propyl 3-methoxybenzoate;hydrochloride
SMILESCOc1cccc(C(=O)OCCCN(C)C)c1.Cl
InChIInChI=1S/C13H19NO3.ClH/c1-14(2)8-5-9-17-13(15)11-6-4-7-12(10-11)16-3;/h4,6-7,10H,5,8-9H2,1-3H3;1H
InChIKeyCBKUJARDQJLEFT-UHFFFAOYSA-N
XLogP2.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate
CID 139953071
3-(dimethylamino)propyl 3-aminobenzoate
CID 114526412
methane;pentyl 3-methoxybenzoate
CID 175424879
3-(3-methoxyphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
CID 2935713
3-(dimethylamino)propyl pyridine-3-carboxylate
CID 141402583
N-[3-(dimethylamino)propyl]-3-methoxybenzamide
CID 3117661
3-methoxybutyl 3-methoxybenzoate
CID 71869294
2-(dimethylamino)ethyl 3-bromobenzoate;hydrochloride
CID 2912299
butyl 3-[(3-methoxybenzoyl)amino]benzoate
CID 19166278
3-(dimethylamino)propyl 3,5-dihydroxybenzoate
CID 178080897
3-(dimethylamino)propyl 4-tert-butylbenzoate;hydrochloride
CID 2928394
2-(dimethylamino)ethyl 3,4-dimethoxybenzoate
CID 936334

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 3-methoxybenzoate;hydrochloride?
The IUPAC name of 3-(dimethylamino)propyl 3-methoxybenzoate;hydrochloride (CID 2913040) is 3-(dimethylamino)propyl 3-methoxybenzoate;hydrochloride.
What is the SMILES notation for 3-(dimethylamino)propyl 3-methoxybenzoate;hydrochloride?
The canonical SMILES for 3-(dimethylamino)propyl 3-methoxybenzoate;hydrochloride is COc1cccc(C(=O)OCCCN(C)C)c1.Cl.
What is the InChIKey of 3-(dimethylamino)propyl 3-methoxybenzoate;hydrochloride?
The InChIKey is CBKUJARDQJLEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3.ClH/c1-14(2)8-5-9-17-13(15)11-6-4-7-12(10-11)16-3;/h4,6-7,10H,5,8-9H2,1-3H3;1H.
What are the key properties of 3-(dimethylamino)propyl 3-methoxybenzoate;hydrochloride?
3-(dimethylamino)propyl 3-methoxybenzoate;hydrochloride has a molecular weight of 273.76 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 3-methoxybenzoate;hydrochloride is sourced from PubChem (CID 2913040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).