3-(chloromethyl)-N-[2-(2-methoxyethoxy)ethyl]aniline

C12H18ClNO2 — CID 65023623

IUPAC3-(chloromethyl)-N-[2-(2-methoxyethoxy)ethyl]aniline
SMILESCOCCOCCNc1cccc(CCl)c1
InChIInChI=1S/C12H18ClNO2/c1-15-7-8-16-6-5-14-12-4-2-3-11(9-12)10-13/h2-4,9,14H,5-8,10H2,1H3
InChIKeyJOAIHSFOZKVVLE-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.50
Rot. Bonds8

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

3-(chloromethyl)-N-[2-(2-methoxyethoxy)ethyl]aniline (PubChem CID 65023623) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 3-(chloromethyl)-N-[2-(2-methoxyethoxy)ethyl]aniline.

Molecular Properties

Compound Name3-(chloromethyl)-N-[2-(2-methoxyethoxy)ethyl]aniline
PubChem CID65023623
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name3-(chloromethyl)-N-[2-(2-methoxyethoxy)ethyl]aniline
SMILESCOCCOCCNc1cccc(CCl)c1
InChIInChI=1S/C12H18ClNO2/c1-15-7-8-16-6-5-14-12-4-2-3-11(9-12)10-13/h2-4,9,14H,5-8,10H2,1H3
InChIKeyJOAIHSFOZKVVLE-UHFFFAOYSA-N
XLogP2.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]aniline
CID 104561477
4-(chloromethyl)-N-[2-(2-methoxyethoxy)ethyl]aniline
CID 65025631
4-(chloromethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]aniline
CID 104567187
3-[2-(2-methoxyethoxy)ethylamino]phenol
CID 3022408
N'-tert-butyl-N-[3-(2-methoxyethoxymethyl)phenyl]ethane-1,2-diamine
CID 107445342
3-(chloromethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline
CID 65446140
N-[3-(chloromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine
CID 65023741
N-(2-butoxyethyl)-3-ethylaniline
CID 61483073
3-methoxy-N-[3-(2-methoxyethoxy)propyl]aniline
CID 103409360
1-(chloromethyl)-3-[3-(2-methoxyethoxy)propoxy]benzene
CID 103410378
3-(3-chloropropyl)-N-(4-methoxybutyl)aniline
CID 104649803
ethane;3-methoxy-N-[2-(2-methoxyethoxy)ethyl]aniline;propan-1-amine
CID 156823958

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-[2-(2-methoxyethoxy)ethyl]aniline?
The IUPAC name of 3-(chloromethyl)-N-[2-(2-methoxyethoxy)ethyl]aniline (CID 65023623) is 3-(chloromethyl)-N-[2-(2-methoxyethoxy)ethyl]aniline.
What is the SMILES notation for 3-(chloromethyl)-N-[2-(2-methoxyethoxy)ethyl]aniline?
The canonical SMILES for 3-(chloromethyl)-N-[2-(2-methoxyethoxy)ethyl]aniline is COCCOCCNc1cccc(CCl)c1.
What is the InChIKey of 3-(chloromethyl)-N-[2-(2-methoxyethoxy)ethyl]aniline?
The InChIKey is JOAIHSFOZKVVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-15-7-8-16-6-5-14-12-4-2-3-11(9-12)10-13/h2-4,9,14H,5-8,10H2,1H3.
What are the key properties of 3-(chloromethyl)-N-[2-(2-methoxyethoxy)ethyl]aniline?
3-(chloromethyl)-N-[2-(2-methoxyethoxy)ethyl]aniline has a molecular weight of 243.73 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-[2-(2-methoxyethoxy)ethyl]aniline is sourced from PubChem (CID 65023623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).