N',N'-dibutyl-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine

C17H28Cl2N2 — CID 135305476

IUPACN',N'-dibutyl-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine
SMILESCCCCN(CCCC)CCNCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H28Cl2N2/c1-3-5-10-21(11-6-4-2)12-9-20-14-15-7-8-16(18)17(19)13-15/h7-8,13,20H,3-6,9-12,14H2,1-2H3
InChIKeyQGLSJLWMBSGWDT-UHFFFAOYSA-N
MW331.33 g/mol
LogP4.99
Rot. Bonds11

About N',N'-dibutyl-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine

N',N'-dibutyl-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine (PubChem CID 135305476) has the molecular formula C17H28Cl2N2 and a molecular weight of 331.33 g/mol. Its IUPAC name is N',N'-dibutyl-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dibutyl-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine
PubChem CID135305476
Molecular FormulaC17H28Cl2N2
Molecular Weight331.33 g/mol
Exact Mass330.16
IUPAC NameN',N'-dibutyl-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine
SMILESCCCCN(CCCC)CCNCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H28Cl2N2/c1-3-5-10-21(11-6-4-2)12-9-20-14-15-7-8-16(18)17(19)13-15/h7-8,13,20H,3-6,9-12,14H2,1-2H3
InChIKeyQGLSJLWMBSGWDT-UHFFFAOYSA-N
XLogP4.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 54.99
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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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 4719880
N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17294365
N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 5222337
3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine
CID 17207813
N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17294130
N'-[(3,4-dichlorophenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215667
N-[(3-bromo-4-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 83235269
2-chloro-4-[[2-[ethyl(propyl)amino]ethylamino]methyl]phenol
CID 113247970
N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid
CID 163327159
N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 4719417
2-[butyl-[(3,4-dichlorophenyl)methyl]amino]ethanol
CID 60689446
N',N'-dibutyl-N-[(4-phenoxyphenyl)methyl]ethane-1,2-diamine;ethane
CID 142139819

Frequently Asked Questions

What is the IUPAC name of N',N'-dibutyl-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N',N'-dibutyl-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine (CID 135305476) is N',N'-dibutyl-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dibutyl-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dibutyl-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine is CCCCN(CCCC)CCNCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N',N'-dibutyl-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine?
The InChIKey is QGLSJLWMBSGWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28Cl2N2/c1-3-5-10-21(11-6-4-2)12-9-20-14-15-7-8-16(18)17(19)13-15/h7-8,13,20H,3-6,9-12,14H2,1-2H3.
What are the key properties of N',N'-dibutyl-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine?
N',N'-dibutyl-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine has a molecular weight of 331.33 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dibutyl-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 135305476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).