N-benzyl-2-chloro-N-[(2,4-dichlorophenyl)methyl]ethanamine

C16H16Cl3N — CID 63389500

IUPACN-benzyl-2-chloro-N-[(2,4-dichlorophenyl)methyl]ethanamine
SMILESClCCN(Cc1ccccc1)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H16Cl3N/c17-8-9-20(11-13-4-2-1-3-5-13)12-14-6-7-15(18)10-16(14)19/h1-7,10H,8-9,11-12H2
InChIKeyVYAQDEKNEQKINY-UHFFFAOYSA-N
MW328.67 g/mol
LogP5.23
Rot. Bonds6

About N-benzyl-2-chloro-N-[(2,4-dichlorophenyl)methyl]ethanamine

N-benzyl-2-chloro-N-[(2,4-dichlorophenyl)methyl]ethanamine (PubChem CID 63389500) has the molecular formula C16H16Cl3N and a molecular weight of 328.67 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-[(2,4-dichlorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-chloro-N-[(2,4-dichlorophenyl)methyl]ethanamine
PubChem CID63389500
Molecular FormulaC16H16Cl3N
Molecular Weight328.67 g/mol
Exact Mass327.03
IUPAC NameN-benzyl-2-chloro-N-[(2,4-dichlorophenyl)methyl]ethanamine
SMILESClCCN(Cc1ccccc1)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H16Cl3N/c17-8-9-20(11-13-4-2-1-3-5-13)12-14-6-7-15(18)10-16(14)19/h1-7,10H,8-9,11-12H2
InChIKeyVYAQDEKNEQKINY-UHFFFAOYSA-N
XLogP5.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.67
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-chloro-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 63389209
N-[(2,4-dichlorophenyl)methyl]-N-methyl-1-phenylmethanamine
CID 4542426
N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride
CID 2777881
N-benzyl-2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 114859350
N',N'-dibenzyl-N,N-bis(2-chloroethyl)ethane-1,2-diamine;dihydrochloride
CID 138396514
2-[(2,4-dichlorophenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 35268423
N-[(2,4-dichlorophenyl)methyl]-N-propylpropan-1-amine
CID 117059460
N-benzyl-2-bromo-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine
CID 80679116
3-[[(2,4-dichlorophenyl)methyl-propylamino]methyl]aniline
CID 43459758
N-benzyl-N-[(2,4-dichlorophenyl)methyl]-1-[(3S)-pyrrolidin-3-yl]methanamine
CID 11674680
N,N'-dibenzyl-N,N'-bis(2-chloroethyl)hexane-1,6-diamine;hydrochloride
CID 54598955
2-[carboxymethyl-[(2,4-dichlorophenyl)methyl]amino]acetic acid
CID 55246702

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-N-[(2,4-dichlorophenyl)methyl]ethanamine?
The IUPAC name of N-benzyl-2-chloro-N-[(2,4-dichlorophenyl)methyl]ethanamine (CID 63389500) is N-benzyl-2-chloro-N-[(2,4-dichlorophenyl)methyl]ethanamine.
What is the SMILES notation for N-benzyl-2-chloro-N-[(2,4-dichlorophenyl)methyl]ethanamine?
The canonical SMILES for N-benzyl-2-chloro-N-[(2,4-dichlorophenyl)methyl]ethanamine is ClCCN(Cc1ccccc1)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of N-benzyl-2-chloro-N-[(2,4-dichlorophenyl)methyl]ethanamine?
The InChIKey is VYAQDEKNEQKINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3N/c17-8-9-20(11-13-4-2-1-3-5-13)12-14-6-7-15(18)10-16(14)19/h1-7,10H,8-9,11-12H2.
What are the key properties of N-benzyl-2-chloro-N-[(2,4-dichlorophenyl)methyl]ethanamine?
N-benzyl-2-chloro-N-[(2,4-dichlorophenyl)methyl]ethanamine has a molecular weight of 328.67 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-N-[(2,4-dichlorophenyl)methyl]ethanamine is sourced from PubChem (CID 63389500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).