N'-[(2,3,6-trichlorophenyl)methyl]butane-1,4-diamine

C11H15Cl3N2 — CID 115281252

IUPACN'-[(2,3,6-trichlorophenyl)methyl]butane-1,4-diamine
SMILESNCCCCNCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C11H15Cl3N2/c12-9-3-4-10(13)11(14)8(9)7-16-6-2-1-5-15/h3-4,16H,1-2,5-7,15H2
InChIKeyUBDDMVNZDLODLU-UHFFFAOYSA-N
MW281.61 g/mol
LogP3.48
Rot. Bonds6

About N'-[(2,3,6-trichlorophenyl)methyl]butane-1,4-diamine

N'-[(2,3,6-trichlorophenyl)methyl]butane-1,4-diamine (PubChem CID 115281252) has the molecular formula C11H15Cl3N2 and a molecular weight of 281.61 g/mol. Its IUPAC name is N'-[(2,3,6-trichlorophenyl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(2,3,6-trichlorophenyl)methyl]butane-1,4-diamine
PubChem CID115281252
Molecular FormulaC11H15Cl3N2
Molecular Weight281.61 g/mol
Exact Mass280.03
IUPAC NameN'-[(2,3,6-trichlorophenyl)methyl]butane-1,4-diamine
SMILESNCCCCNCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C11H15Cl3N2/c12-9-3-4-10(13)11(14)8(9)7-16-6-2-1-5-15/h3-4,16H,1-2,5-7,15H2
InChIKeyUBDDMVNZDLODLU-UHFFFAOYSA-N
XLogP3.48
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.61
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[(2,3,6-trichlorophenyl)methylamino]pentanamide
CID 106234618
4-propan-2-yloxy-N-[(2,3,6-trichlorophenyl)methyl]butan-1-amine
CID 106007740
3-pyrazol-1-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-1-amine
CID 112686473
1-(2-chlorophenyl)-N-[(2,3,6-trichlorophenyl)methyl]methanamine
CID 43234562
N'-[(3,4-dichlorophenyl)methyl]propane-1,3-diamine
CID 18353717
2-phenoxy-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
CID 78943892
2,2-difluoro-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
CID 115405634
2-N,2-N-dimethyl-1-N-[(2,3,6-trichlorophenyl)methyl]propane-1,2-diamine
CID 115282416
N'-(anthracen-9-ylmethyl)butane-1,4-diamine
CID 11208207
2-[(4-aminobutylamino)methyl]-4-chlorophenol
CID 60894703
2-methyl-1-[(2,3,6-trichlorophenyl)methylamino]propan-2-ol
CID 78954209
N'-benzylheptane-1,7-diamine
CID 61150072

Frequently Asked Questions

What is the IUPAC name of N'-[(2,3,6-trichlorophenyl)methyl]butane-1,4-diamine?
The IUPAC name of N'-[(2,3,6-trichlorophenyl)methyl]butane-1,4-diamine (CID 115281252) is N'-[(2,3,6-trichlorophenyl)methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(2,3,6-trichlorophenyl)methyl]butane-1,4-diamine?
The canonical SMILES for N'-[(2,3,6-trichlorophenyl)methyl]butane-1,4-diamine is NCCCCNCc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of N'-[(2,3,6-trichlorophenyl)methyl]butane-1,4-diamine?
The InChIKey is UBDDMVNZDLODLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl3N2/c12-9-3-4-10(13)11(14)8(9)7-16-6-2-1-5-15/h3-4,16H,1-2,5-7,15H2.
What are the key properties of N'-[(2,3,6-trichlorophenyl)methyl]butane-1,4-diamine?
N'-[(2,3,6-trichlorophenyl)methyl]butane-1,4-diamine has a molecular weight of 281.61 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2,3,6-trichlorophenyl)methyl]butane-1,4-diamine is sourced from PubChem (CID 115281252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).