2-N,2-N-dimethyl-1-N-[(2,3,6-trichlorophenyl)methyl]propane-1,2-diamine

C12H17Cl3N2 — CID 115282416

IUPAC2-N,2-N-dimethyl-1-N-[(2,3,6-trichlorophenyl)methyl]propane-1,2-diamine
SMILESCC(CNCc1c(Cl)ccc(Cl)c1Cl)N(C)C
InChIInChI=1S/C12H17Cl3N2/c1-8(17(2)3)6-16-7-9-10(13)4-5-11(14)12(9)15/h4-5,8,16H,6-7H2,1-3H3
InChIKeyBXRJYGAYKWVZIK-UHFFFAOYSA-N
MW295.64 g/mol
LogP3.69
Rot. Bonds5

About 2-N,2-N-dimethyl-1-N-[(2,3,6-trichlorophenyl)methyl]propane-1,2-diamine

2-N,2-N-dimethyl-1-N-[(2,3,6-trichlorophenyl)methyl]propane-1,2-diamine (PubChem CID 115282416) has the molecular formula C12H17Cl3N2 and a molecular weight of 295.64 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-1-N-[(2,3,6-trichlorophenyl)methyl]propane-1,2-diamine.

Molecular Properties

Compound Name2-N,2-N-dimethyl-1-N-[(2,3,6-trichlorophenyl)methyl]propane-1,2-diamine
PubChem CID115282416
Molecular FormulaC12H17Cl3N2
Molecular Weight295.64 g/mol
Exact Mass294.05
IUPAC Name2-N,2-N-dimethyl-1-N-[(2,3,6-trichlorophenyl)methyl]propane-1,2-diamine
SMILESCC(CNCc1c(Cl)ccc(Cl)c1Cl)N(C)C
InChIInChI=1S/C12H17Cl3N2/c1-8(17(2)3)6-16-7-9-10(13)4-5-11(14)12(9)15/h4-5,8,16H,6-7H2,1-3H3
InChIKeyBXRJYGAYKWVZIK-UHFFFAOYSA-N
XLogP3.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.64
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propan-1-ol
CID 78971612
2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propanenitrile
CID 78991401
2,2-difluoro-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
CID 115405634
1-[(2,3,6-trichlorophenyl)methylamino]pentan-2-ol
CID 115623308
1-N-[(2,6-difluorophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 61043808
1-N-[(2,6-dichlorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43109817
1-N-[(4-bromo-3-chlorophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 103581679
2-chloro-6-[[2-(dimethylamino)propylamino]methyl]phenol
CID 112568738
1-N-[(6-chloro-3-pyridinyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 115683677
4-propan-2-yloxy-N-[(2,3,6-trichlorophenyl)methyl]butan-1-amine
CID 106007740
1-N-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 154741292
N'-[(2,3,6-trichlorophenyl)methyl]butane-1,4-diamine
CID 115281252

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-1-N-[(2,3,6-trichlorophenyl)methyl]propane-1,2-diamine?
The IUPAC name of 2-N,2-N-dimethyl-1-N-[(2,3,6-trichlorophenyl)methyl]propane-1,2-diamine (CID 115282416) is 2-N,2-N-dimethyl-1-N-[(2,3,6-trichlorophenyl)methyl]propane-1,2-diamine.
What is the SMILES notation for 2-N,2-N-dimethyl-1-N-[(2,3,6-trichlorophenyl)methyl]propane-1,2-diamine?
The canonical SMILES for 2-N,2-N-dimethyl-1-N-[(2,3,6-trichlorophenyl)methyl]propane-1,2-diamine is CC(CNCc1c(Cl)ccc(Cl)c1Cl)N(C)C.
What is the InChIKey of 2-N,2-N-dimethyl-1-N-[(2,3,6-trichlorophenyl)methyl]propane-1,2-diamine?
The InChIKey is BXRJYGAYKWVZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl3N2/c1-8(17(2)3)6-16-7-9-10(13)4-5-11(14)12(9)15/h4-5,8,16H,6-7H2,1-3H3.
What are the key properties of 2-N,2-N-dimethyl-1-N-[(2,3,6-trichlorophenyl)methyl]propane-1,2-diamine?
2-N,2-N-dimethyl-1-N-[(2,3,6-trichlorophenyl)methyl]propane-1,2-diamine has a molecular weight of 295.64 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-1-N-[(2,3,6-trichlorophenyl)methyl]propane-1,2-diamine is sourced from PubChem (CID 115282416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).