N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine

C12H18Cl2N2 — CID 4719657

IUPACN-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H18Cl2N2/c1-16(2)7-3-6-15-9-10-4-5-11(13)12(14)8-10/h4-5,8,15H,3,6-7,9H2,1-2H3
InChIKeyFIGFDBVBDYLQFP-UHFFFAOYSA-N
MW261.20 g/mol
LogP3.03
Rot. Bonds6

About N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine

N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 4719657) has the molecular formula C12H18Cl2N2 and a molecular weight of 261.20 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID4719657
Molecular FormulaC12H18Cl2N2
Molecular Weight261.20 g/mol
Exact Mass260.08
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H18Cl2N2/c1-16(2)7-3-6-15-9-10-4-5-11(13)12(14)8-10/h4-5,8,15H,3,6-7,9H2,1-2H3
InChIKeyFIGFDBVBDYLQFP-UHFFFAOYSA-N
XLogP3.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine (CID 4719657) is N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is FIGFDBVBDYLQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2N2/c1-16(2)7-3-6-15-9-10-4-5-11(13)12(14)8-10/h4-5,8,15H,3,6-7,9H2,1-2H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 261.20 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 4719657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).