N-benzyl-2-chloro-N-[(3,4-dimethylphenyl)methyl]ethanamine

C18H22ClN — CID 63388974

IUPACN-benzyl-2-chloro-N-[(3,4-dimethylphenyl)methyl]ethanamine
SMILESCc1ccc(CN(CCCl)Cc2ccccc2)cc1C
InChIInChI=1S/C18H22ClN/c1-15-8-9-18(12-16(15)2)14-20(11-10-19)13-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3
InChIKeyHKGZKDPGWZFXAV-UHFFFAOYSA-N
MW287.83 g/mol
LogP4.54
Rot. Bonds6

About N-benzyl-2-chloro-N-[(3,4-dimethylphenyl)methyl]ethanamine

N-benzyl-2-chloro-N-[(3,4-dimethylphenyl)methyl]ethanamine (PubChem CID 63388974) has the molecular formula C18H22ClN and a molecular weight of 287.83 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-[(3,4-dimethylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-chloro-N-[(3,4-dimethylphenyl)methyl]ethanamine
PubChem CID63388974
Molecular FormulaC18H22ClN
Molecular Weight287.83 g/mol
Exact Mass287.14
IUPAC NameN-benzyl-2-chloro-N-[(3,4-dimethylphenyl)methyl]ethanamine
SMILESCc1ccc(CN(CCCl)Cc2ccccc2)cc1C
InChIInChI=1S/C18H22ClN/c1-15-8-9-18(12-16(15)2)14-20(11-10-19)13-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3
InChIKeyHKGZKDPGWZFXAV-UHFFFAOYSA-N
XLogP4.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.83
LogP ≤ 54.54
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-chloroethyl)ethanamine
CID 5928
N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride
CID 2777881
N',N'-dibenzyl-N,N-bis(2-chloroethyl)ethane-1,2-diamine;dihydrochloride
CID 138396514
N-benzyl-N-[(3-bromophenyl)methyl]-2-chloroethanamine
CID 55182943
4-[[benzyl(2-phenylethyl)amino]methyl]-2-methylphenol
CID 142099028
N,N'-dibenzyl-N,N'-bis(2-chloroethyl)hexane-1,6-diamine;hydrochloride
CID 54598955
N-(2-chloroethyl)-N-[(3,4-dimethylphenyl)methyl]cyclobutanamine
CID 102861334
N-benzyl-N-(2-chloroethyl)-2-(2-methylphenyl)sulfanylethanamine;hydrochloride
CID 24835719
N-benzyl-2-chloro-N-(pyridin-3-ylmethyl)ethanamine
CID 63389648
N-benzyl-2-chloro-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 63389500
N-benzyl-2-chloro-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 63389209
N-benzyl-2-bromo-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 105375239

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-N-[(3,4-dimethylphenyl)methyl]ethanamine?
The IUPAC name of N-benzyl-2-chloro-N-[(3,4-dimethylphenyl)methyl]ethanamine (CID 63388974) is N-benzyl-2-chloro-N-[(3,4-dimethylphenyl)methyl]ethanamine.
What is the SMILES notation for N-benzyl-2-chloro-N-[(3,4-dimethylphenyl)methyl]ethanamine?
The canonical SMILES for N-benzyl-2-chloro-N-[(3,4-dimethylphenyl)methyl]ethanamine is Cc1ccc(CN(CCCl)Cc2ccccc2)cc1C.
What is the InChIKey of N-benzyl-2-chloro-N-[(3,4-dimethylphenyl)methyl]ethanamine?
The InChIKey is HKGZKDPGWZFXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN/c1-15-8-9-18(12-16(15)2)14-20(11-10-19)13-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3.
What are the key properties of N-benzyl-2-chloro-N-[(3,4-dimethylphenyl)methyl]ethanamine?
N-benzyl-2-chloro-N-[(3,4-dimethylphenyl)methyl]ethanamine has a molecular weight of 287.83 g/mol, XLogP of 4.54, 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-[(3,4-dimethylphenyl)methyl]ethanamine is sourced from PubChem (CID 63388974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).