3-(chloromethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline

C16H18ClNO — CID 65446140

IUPAC3-(chloromethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline
SMILESCOc1ccc(CCNc2cccc(CCl)c2)cc1
InChIInChI=1S/C16H18ClNO/c1-19-16-7-5-13(6-8-16)9-10-18-15-4-2-3-14(11-15)12-17/h2-8,11,18H,9-10,12H2,1H3
InChIKeyLGWQPEZJNLTYCN-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.09
Rot. Bonds6

About 3-(chloromethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline

3-(chloromethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline (PubChem CID 65446140) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 3-(chloromethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline.

Molecular Properties

Compound Name3-(chloromethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline
PubChem CID65446140
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name3-(chloromethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline
SMILESCOc1ccc(CCNc2cccc(CCl)c2)cc1
InChIInChI=1S/C16H18ClNO/c1-19-16-7-5-13(6-8-16)9-10-18-15-4-2-3-14(11-15)12-17/h2-8,11,18H,9-10,12H2,1H3
InChIKeyLGWQPEZJNLTYCN-UHFFFAOYSA-N
XLogP4.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-3-methylaniline
CID 54763230
N-[2-(4-methoxyphenyl)ethyl]-3-propan-2-yloxyaniline
CID 54802782
N-[2-(4-methoxyphenyl)ethyl]-3-(3-phenylpropoxy)aniline
CID 54801882
4-(aminomethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline
CID 22693568
2,3-difluoro-N-[2-(4-methoxyphenyl)ethyl]aniline
CID 65446531
3-(chloromethyl)-N-[2-(2-methoxyethoxy)ethyl]aniline
CID 65023623
N-[2-(4-methoxyphenyl)ethyl]-4-propylaniline
CID 65429365
N'-(3-methoxyphenyl)-N-(2-phenylethyl)ethane-1,2-diamine
CID 54806868
3-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103015173
N-[3-(chloromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine
CID 65023741
N-[[4-(chloromethyl)phenyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 107232979
N-(3-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethylamino]pyridine-2-carboxamide
CID 109192832

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline?
The IUPAC name of 3-(chloromethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline (CID 65446140) is 3-(chloromethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline.
What is the SMILES notation for 3-(chloromethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline?
The canonical SMILES for 3-(chloromethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline is COc1ccc(CCNc2cccc(CCl)c2)cc1.
What is the InChIKey of 3-(chloromethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline?
The InChIKey is LGWQPEZJNLTYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-19-16-7-5-13(6-8-16)9-10-18-15-4-2-3-14(11-15)12-17/h2-8,11,18H,9-10,12H2,1H3.
What are the key properties of 3-(chloromethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline?
3-(chloromethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline has a molecular weight of 275.78 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline is sourced from PubChem (CID 65446140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).