methyl 3-chloro-4-[[4-(dipropylamino)butyl-methylamino]methyl]benzoate

C20H33ClN2O2 — CID 67103540

IUPACmethyl 3-chloro-4-[[4-(dipropylamino)butyl-methylamino]methyl]benzoate
SMILESCCCN(CCC)CCCCN(C)Cc1ccc(C(=O)OC)cc1Cl
InChIInChI=1S/C20H33ClN2O2/c1-5-11-23(12-6-2)14-8-7-13-22(3)16-18-10-9-17(15-19(18)21)20(24)25-4/h9-10,15H,5-8,11-14,16H2,1-4H3
InChIKeyKMYCYDDLMHKTTL-UHFFFAOYSA-N
MW368.95 g/mol
LogP4.46
Rot. Bonds12

About methyl 3-chloro-4-[[4-(dipropylamino)butyl-methylamino]methyl]benzoate

methyl 3-chloro-4-[[4-(dipropylamino)butyl-methylamino]methyl]benzoate (PubChem CID 67103540) has the molecular formula C20H33ClN2O2 and a molecular weight of 368.95 g/mol. Its IUPAC name is methyl 3-chloro-4-[[4-(dipropylamino)butyl-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[[4-(dipropylamino)butyl-methylamino]methyl]benzoate
PubChem CID67103540
Molecular FormulaC20H33ClN2O2
Molecular Weight368.95 g/mol
Exact Mass368.22
IUPAC Namemethyl 3-chloro-4-[[4-(dipropylamino)butyl-methylamino]methyl]benzoate
SMILESCCCN(CCC)CCCCN(C)Cc1ccc(C(=O)OC)cc1Cl
InChIInChI=1S/C20H33ClN2O2/c1-5-11-23(12-6-2)14-8-7-13-22(3)16-18-10-9-17(15-19(18)21)20(24)25-4/h9-10,15H,5-8,11-14,16H2,1-4H3
InChIKeyKMYCYDDLMHKTTL-UHFFFAOYSA-N
XLogP4.46
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.95
LogP ≤ 54.46
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

4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid
CID 102669802
4-[[butyl(methyl)amino]methyl]-3-chlorobenzenecarboximidamide
CID 102667717
methyl 2-[4-(dipropylamino)butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 67164447
N-[(2,4-dichlorophenyl)methyl]-N-methylbutan-1-amine
CID 5150681
methyl 4-chloro-3-[[ethyl(2-hydroxyethyl)amino]methyl]benzoate
CID 110027527
methyl 3-chloro-4-(isocyanomethyl)benzoate
CID 156627276
methyl 3-[[butyl(methyl)amino]methyl]benzoate
CID 78791084
methoxymethane;methyl 3-bromo-4-[[2-hydroxyethyl(methyl)amino]methyl]benzoate
CID 145134119
methyl 3-bromo-4-[[2-methoxyethyl(methyl)amino]methyl]benzoate
CID 102767151
methyl 4-[[(2-amino-2-oxoethyl)-butylamino]methyl]-3-bromobenzoate
CID 102767418
methyl 2-[4-(dipropylamino)butyl]-3-methylbenzimidazole-5-carboxylate
CID 67103508
5-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylpentan-1-amine
CID 107204812

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[[4-(dipropylamino)butyl-methylamino]methyl]benzoate?
The IUPAC name of methyl 3-chloro-4-[[4-(dipropylamino)butyl-methylamino]methyl]benzoate (CID 67103540) is methyl 3-chloro-4-[[4-(dipropylamino)butyl-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[[4-(dipropylamino)butyl-methylamino]methyl]benzoate?
The canonical SMILES for methyl 3-chloro-4-[[4-(dipropylamino)butyl-methylamino]methyl]benzoate is CCCN(CCC)CCCCN(C)Cc1ccc(C(=O)OC)cc1Cl.
What is the InChIKey of methyl 3-chloro-4-[[4-(dipropylamino)butyl-methylamino]methyl]benzoate?
The InChIKey is KMYCYDDLMHKTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClN2O2/c1-5-11-23(12-6-2)14-8-7-13-22(3)16-18-10-9-17(15-19(18)21)20(24)25-4/h9-10,15H,5-8,11-14,16H2,1-4H3.
What are the key properties of methyl 3-chloro-4-[[4-(dipropylamino)butyl-methylamino]methyl]benzoate?
methyl 3-chloro-4-[[4-(dipropylamino)butyl-methylamino]methyl]benzoate has a molecular weight of 368.95 g/mol, XLogP of 4.46, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[[4-(dipropylamino)butyl-methylamino]methyl]benzoate is sourced from PubChem (CID 67103540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).