N'-[(4-chlorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine;oxalic acid

C19H32ClN3O4 — CID 2845951

IUPACN'-[(4-chlorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine;oxalic acid
SMILESCN(C)CCCN(CCCN(C)C)Cc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C17H30ClN3.C2H2O4/c1-19(2)11-5-13-21(14-6-12-20(3)4)15-16-7-9-17(18)10-8-16;3-1(4)2(5)6/h7-10H,5-6,11-15H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyLCGBCDKQZFCDPH-UHFFFAOYSA-N
MW401.94 g/mol
LogP2.20
Rot. Bonds10

About N'-[(4-chlorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine;oxalic acid

N'-[(4-chlorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine;oxalic acid (PubChem CID 2845951) has the molecular formula C19H32ClN3O4 and a molecular weight of 401.94 g/mol. Its IUPAC name is N'-[(4-chlorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine;oxalic acid.

Molecular Properties

Compound NameN'-[(4-chlorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine;oxalic acid
PubChem CID2845951
Molecular FormulaC19H32ClN3O4
Molecular Weight401.94 g/mol
Exact Mass401.21
IUPAC NameN'-[(4-chlorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine;oxalic acid
SMILESCN(C)CCCN(CCCN(C)C)Cc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C17H30ClN3.C2H2O4/c1-19(2)11-5-13-21(14-6-12-20(3)4)15-16-7-9-17(18)10-8-16;3-1(4)2(5)6/h7-10H,5-6,11-15H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyLCGBCDKQZFCDPH-UHFFFAOYSA-N
XLogP2.20
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamic acid
CID 126720812
N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[(4-propan-2-ylphenyl)methyl]propane-1,3-diamine
CID 2056892
N,N'-bis[(4-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 10472232
3-chloro-N-[(4-chlorophenyl)methyl]-N-methylpropan-1-amine
CID 61414656
4-[(4-chlorophenyl)methyl-methylamino]butanamide
CID 14627807
methyl 2-[(4-chlorophenyl)methyl-(3-hydroxypropyl)amino]acetate
CID 110908434
4-[[2-(dimethylamino)ethyl-(3-phenylpropyl)amino]methyl]benzoic acid
CID 122034298
N'-[(4-chlorophenyl)methyl]-N-[3-(dimethylamino)propyl]oxamide
CID 44995823
N'-ethyl-N,N-dimethyl-N'-[(4-phenylphenyl)methyl]ethane-1,2-diamine;oxalic acid
CID 6456297
1-[2-(4-chlorophenyl)ethyl]-3-[3-(dimethylamino)propyl]urea
CID 108891914
2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425991
3-[4-(4-chlorophenyl)phenyl]-N,N-dimethylpropan-1-amine
CID 10757306

Frequently Asked Questions

What is the IUPAC name of N'-[(4-chlorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine;oxalic acid?
The IUPAC name of N'-[(4-chlorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine;oxalic acid (CID 2845951) is N'-[(4-chlorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine;oxalic acid.
What is the SMILES notation for N'-[(4-chlorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine;oxalic acid?
The canonical SMILES for N'-[(4-chlorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine;oxalic acid is CN(C)CCCN(CCCN(C)C)Cc1ccc(Cl)cc1.O=C(O)C(=O)O.
What is the InChIKey of N'-[(4-chlorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine;oxalic acid?
The InChIKey is LCGBCDKQZFCDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30ClN3.C2H2O4/c1-19(2)11-5-13-21(14-6-12-20(3)4)15-16-7-9-17(18)10-8-16;3-1(4)2(5)6/h7-10H,5-6,11-15H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of N'-[(4-chlorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine;oxalic acid?
N'-[(4-chlorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine;oxalic acid has a molecular weight of 401.94 g/mol, XLogP of 2.20, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-chlorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine;oxalic acid is sourced from PubChem (CID 2845951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).