2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-methylpentan-1-amine

C13H18Cl3N — CID 107310114

IUPAC2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-methylpentan-1-amine
SMILESCC(C)CC(Cl)CNCc1cccc(Cl)c1Cl
InChIInChI=1S/C13H18Cl3N/c1-9(2)6-11(14)8-17-7-10-4-3-5-12(15)13(10)16/h3-5,9,11,17H,6-8H2,1-2H3
InChIKeyNWRRIZXRWVVDHU-UHFFFAOYSA-N
MW294.65 g/mol
LogP4.74
Rot. Bonds6

About 2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-methylpentan-1-amine

2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-methylpentan-1-amine (PubChem CID 107310114) has the molecular formula C13H18Cl3N and a molecular weight of 294.65 g/mol. Its IUPAC name is 2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-methylpentan-1-amine.

Molecular Properties

Compound Name2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-methylpentan-1-amine
PubChem CID107310114
Molecular FormulaC13H18Cl3N
Molecular Weight294.65 g/mol
Exact Mass293.05
IUPAC Name2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-methylpentan-1-amine
SMILESCC(C)CC(Cl)CNCc1cccc(Cl)c1Cl
InChIInChI=1S/C13H18Cl3N/c1-9(2)6-11(14)8-17-7-10-4-3-5-12(15)13(10)16/h3-5,9,11,17H,6-8H2,1-2H3
InChIKeyNWRRIZXRWVVDHU-UHFFFAOYSA-N
XLogP4.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.65
LogP ≤ 54.74
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

2-chloro-4-methyl-N-[(2-methylphenyl)methyl]pentan-1-amine
CID 107155964
N-[(2-bromo-3-fluorophenyl)methyl]-2-chloro-4-methylpentan-1-amine
CID 107155929
N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride
CID 17206866
N-[(2,3-dichlorophenyl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 43111449
N-[[1-[(2,3-dichlorophenyl)methyl]imidazol-2-yl]methyl]-2-methylpropan-1-amine
CID 107307271
2-[(2,3-dichlorophenyl)methyl]-N-ethyl-4-methylpentan-1-amine
CID 107309635
N-[[5-(2,3-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79484770
2-chloro-6-[(2-hydroxypropylamino)methyl]phenol
CID 112553929
1-chloro-N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-2-amine
CID 107310019
1-bromo-N-[(2,3-dichlorophenyl)methyl]propan-2-amine
CID 107859555
5-[(2,3-dichlorophenyl)methylamino]-2-methylpentan-1-ol
CID 103859612
N-[(2-tert-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 114070241

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-methylpentan-1-amine?
The IUPAC name of 2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-methylpentan-1-amine (CID 107310114) is 2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-methylpentan-1-amine.
What is the SMILES notation for 2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-methylpentan-1-amine?
The canonical SMILES for 2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-methylpentan-1-amine is CC(C)CC(Cl)CNCc1cccc(Cl)c1Cl.
What is the InChIKey of 2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-methylpentan-1-amine?
The InChIKey is NWRRIZXRWVVDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl3N/c1-9(2)6-11(14)8-17-7-10-4-3-5-12(15)13(10)16/h3-5,9,11,17H,6-8H2,1-2H3.
What are the key properties of 2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-methylpentan-1-amine?
2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-methylpentan-1-amine has a molecular weight of 294.65 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-methylpentan-1-amine is sourced from PubChem (CID 107310114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).