4-chloro-N-[(2,5-dichlorophenyl)methyl]-2-methylbutan-1-amine

C12H16Cl3N — CID 66092712

IUPAC4-chloro-N-[(2,5-dichlorophenyl)methyl]-2-methylbutan-1-amine
SMILESCC(CCCl)CNCc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H16Cl3N/c1-9(4-5-13)7-16-8-10-6-11(14)2-3-12(10)15/h2-3,6,9,16H,4-5,7-8H2,1H3
InChIKeyMPXGFVLOPUGAFA-UHFFFAOYSA-N
MW280.63 g/mol
LogP4.35
Rot. Bonds6

About 4-chloro-N-[(2,5-dichlorophenyl)methyl]-2-methylbutan-1-amine

4-chloro-N-[(2,5-dichlorophenyl)methyl]-2-methylbutan-1-amine (PubChem CID 66092712) has the molecular formula C12H16Cl3N and a molecular weight of 280.63 g/mol. Its IUPAC name is 4-chloro-N-[(2,5-dichlorophenyl)methyl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name4-chloro-N-[(2,5-dichlorophenyl)methyl]-2-methylbutan-1-amine
PubChem CID66092712
Molecular FormulaC12H16Cl3N
Molecular Weight280.63 g/mol
Exact Mass279.03
IUPAC Name4-chloro-N-[(2,5-dichlorophenyl)methyl]-2-methylbutan-1-amine
SMILESCC(CCCl)CNCc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H16Cl3N/c1-9(4-5-13)7-16-8-10-6-11(14)2-3-12(10)15/h2-3,6,9,16H,4-5,7-8H2,1H3
InChIKeyMPXGFVLOPUGAFA-UHFFFAOYSA-N
XLogP4.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.63
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutan-1-amine
CID 107887465
N-[(2,5-dichlorophenyl)methyl]-4-methylpentan-1-amine
CID 65316170
1-chloro-N-[(2,5-dichlorophenyl)methyl]-3-methylbutan-2-amine
CID 79244144
N-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutan-1-amine
CID 102615662
N-[(2,5-dichlorophenyl)methyl]-1-(4-propan-2-ylphenyl)methanamine
CID 65316287
3-(2,5-dichlorophenyl)-2-methyl-N-propylpropan-1-amine
CID 64666245
N-[(2,5-dichlorophenyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 65316391
methyl 2-bromo-3-[(2,5-dichlorophenyl)methylamino]propanoate
CID 103492200
N-[(5-chloro-2-fluorophenyl)methyl]-3-methoxy-2-methylpropan-1-amine
CID 115762111
1,4-dichloro-2-(3-chloro-2-methylpropyl)benzene
CID 64664629
1-[(5-chloro-2-fluorophenyl)methylamino]propan-2-ol
CID 82471992
2-chloro-N-[(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 102620150

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2,5-dichlorophenyl)methyl]-2-methylbutan-1-amine?
The IUPAC name of 4-chloro-N-[(2,5-dichlorophenyl)methyl]-2-methylbutan-1-amine (CID 66092712) is 4-chloro-N-[(2,5-dichlorophenyl)methyl]-2-methylbutan-1-amine.
What is the SMILES notation for 4-chloro-N-[(2,5-dichlorophenyl)methyl]-2-methylbutan-1-amine?
The canonical SMILES for 4-chloro-N-[(2,5-dichlorophenyl)methyl]-2-methylbutan-1-amine is CC(CCCl)CNCc1cc(Cl)ccc1Cl.
What is the InChIKey of 4-chloro-N-[(2,5-dichlorophenyl)methyl]-2-methylbutan-1-amine?
The InChIKey is MPXGFVLOPUGAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl3N/c1-9(4-5-13)7-16-8-10-6-11(14)2-3-12(10)15/h2-3,6,9,16H,4-5,7-8H2,1H3.
What are the key properties of 4-chloro-N-[(2,5-dichlorophenyl)methyl]-2-methylbutan-1-amine?
4-chloro-N-[(2,5-dichlorophenyl)methyl]-2-methylbutan-1-amine has a molecular weight of 280.63 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2,5-dichlorophenyl)methyl]-2-methylbutan-1-amine is sourced from PubChem (CID 66092712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).