5-chloro-2-(chloromethyl)-N-[(3-methoxyphenyl)methyl]-N-methylaniline

C16H17Cl2NO — CID 114846461

IUPAC5-chloro-2-(chloromethyl)-N-[(3-methoxyphenyl)methyl]-N-methylaniline
SMILESCOc1cccc(CN(C)c2cc(Cl)ccc2CCl)c1
InChIInChI=1S/C16H17Cl2NO/c1-19(11-12-4-3-5-15(8-12)20-2)16-9-14(18)7-6-13(16)10-17/h3-9H,10-11H2,1-2H3
InChIKeyLRYSIIVWCGRXMW-UHFFFAOYSA-N
MW310.22 g/mol
LogP4.72
Rot. Bonds5

About 5-chloro-2-(chloromethyl)-N-[(3-methoxyphenyl)methyl]-N-methylaniline

5-chloro-2-(chloromethyl)-N-[(3-methoxyphenyl)methyl]-N-methylaniline (PubChem CID 114846461) has the molecular formula C16H17Cl2NO and a molecular weight of 310.22 g/mol. Its IUPAC name is 5-chloro-2-(chloromethyl)-N-[(3-methoxyphenyl)methyl]-N-methylaniline.

Molecular Properties

Compound Name5-chloro-2-(chloromethyl)-N-[(3-methoxyphenyl)methyl]-N-methylaniline
PubChem CID114846461
Molecular FormulaC16H17Cl2NO
Molecular Weight310.22 g/mol
Exact Mass309.07
IUPAC Name5-chloro-2-(chloromethyl)-N-[(3-methoxyphenyl)methyl]-N-methylaniline
SMILESCOc1cccc(CN(C)c2cc(Cl)ccc2CCl)c1
InChIInChI=1S/C16H17Cl2NO/c1-19(11-12-4-3-5-15(8-12)20-2)16-9-14(18)7-6-13(16)10-17/h3-9H,10-11H2,1-2H3
InChIKeyLRYSIIVWCGRXMW-UHFFFAOYSA-N
XLogP4.72
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-N-[(3-methoxyphenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 115468715
5-chloro-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline
CID 62100733
N-[(3-methoxyphenyl)methyl]-N-methylaniline
CID 66916764
2-(aminomethyl)-N-[(3-bromophenyl)methyl]-5-chloro-N-methylaniline
CID 63081281
N-[(3-methoxyphenyl)methyl]-N-methyl-2-(methylaminomethyl)aniline
CID 61417843
4-(chloromethyl)-N-[(3-methoxyphenyl)methyl]-N-methylpyridin-2-amine
CID 61418126
5-chloro-2-(chloromethyl)-N-(2-methoxyphenyl)-N-methylaniline
CID 114846581
2-[(3-chlorophenyl)methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 81297786
2-(chloromethyl)-N-[(3-methoxyphenyl)methyl]-N-methylpyridin-4-amine
CID 61418078
2-(2-aminopropyl)-5-chloro-N-methyl-N-[(3-methylphenyl)methyl]aniline
CID 114861661
N-[(2,5-difluorophenyl)methyl]-1-(3-methoxyphenyl)-N-methylmethanamine
CID 171329064
2-(1-aminoethyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-N-methylaniline
CID 61417784

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(chloromethyl)-N-[(3-methoxyphenyl)methyl]-N-methylaniline?
The IUPAC name of 5-chloro-2-(chloromethyl)-N-[(3-methoxyphenyl)methyl]-N-methylaniline (CID 114846461) is 5-chloro-2-(chloromethyl)-N-[(3-methoxyphenyl)methyl]-N-methylaniline.
What is the SMILES notation for 5-chloro-2-(chloromethyl)-N-[(3-methoxyphenyl)methyl]-N-methylaniline?
The canonical SMILES for 5-chloro-2-(chloromethyl)-N-[(3-methoxyphenyl)methyl]-N-methylaniline is COc1cccc(CN(C)c2cc(Cl)ccc2CCl)c1.
What is the InChIKey of 5-chloro-2-(chloromethyl)-N-[(3-methoxyphenyl)methyl]-N-methylaniline?
The InChIKey is LRYSIIVWCGRXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO/c1-19(11-12-4-3-5-15(8-12)20-2)16-9-14(18)7-6-13(16)10-17/h3-9H,10-11H2,1-2H3.
What are the key properties of 5-chloro-2-(chloromethyl)-N-[(3-methoxyphenyl)methyl]-N-methylaniline?
5-chloro-2-(chloromethyl)-N-[(3-methoxyphenyl)methyl]-N-methylaniline has a molecular weight of 310.22 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(chloromethyl)-N-[(3-methoxyphenyl)methyl]-N-methylaniline is sourced from PubChem (CID 114846461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).