3-(chloromethyl)-4-ethoxy-N-(3-ethoxypropyl)aniline

C14H22ClNO2 — CID 65178379

IUPAC3-(chloromethyl)-4-ethoxy-N-(3-ethoxypropyl)aniline
SMILESCCOCCCNc1ccc(OCC)c(CCl)c1
InChIInChI=1S/C14H22ClNO2/c1-3-17-9-5-8-16-13-6-7-14(18-4-2)12(10-13)11-15/h6-7,10,16H,3-5,8-9,11H2,1-2H3
InChIKeyQFUWQTCXVMNUKW-UHFFFAOYSA-N
MW271.79 g/mol
LogP3.66
Rot. Bonds9

About 3-(chloromethyl)-4-ethoxy-N-(3-ethoxypropyl)aniline

3-(chloromethyl)-4-ethoxy-N-(3-ethoxypropyl)aniline (PubChem CID 65178379) has the molecular formula C14H22ClNO2 and a molecular weight of 271.79 g/mol. Its IUPAC name is 3-(chloromethyl)-4-ethoxy-N-(3-ethoxypropyl)aniline.

Molecular Properties

Compound Name3-(chloromethyl)-4-ethoxy-N-(3-ethoxypropyl)aniline
PubChem CID65178379
Molecular FormulaC14H22ClNO2
Molecular Weight271.79 g/mol
Exact Mass271.13
IUPAC Name3-(chloromethyl)-4-ethoxy-N-(3-ethoxypropyl)aniline
SMILESCCOCCCNc1ccc(OCC)c(CCl)c1
InChIInChI=1S/C14H22ClNO2/c1-3-17-9-5-8-16-13-6-7-14(18-4-2)12(10-13)11-15/h6-7,10,16H,3-5,8-9,11H2,1-2H3
InChIKeyQFUWQTCXVMNUKW-UHFFFAOYSA-N
XLogP3.66
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-butyl-3-(chloromethyl)-4-ethoxyaniline
CID 65024868
3-(chloromethyl)-4-ethoxy-N-(2-fluoroethyl)aniline
CID 80696118
3-(chloromethyl)-N-(cyclopentylmethyl)-4-ethoxyaniline
CID 65025087
3-(chloromethyl)-N-[(2,5-dimethylphenyl)methyl]-4-ethoxyaniline
CID 65024656
4-ethoxy-N-(3-ethoxypropyl)aniline
CID 65176310
N-[(4-bromophenyl)methyl]-3-(chloromethyl)-4-ethoxyaniline
CID 65025250
N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropane-2-sulfonamide
CID 65032910
N-(3-ethoxypropyl)-4-fluoro-3-methylaniline
CID 65175339
N-(3-ethoxypropyl)-4-methylaniline
CID 65176643
3-(chloromethyl)-4-ethoxy-N-(1,3-thiazol-5-ylmethyl)aniline
CID 112644384
4-bromo-N-(3-ethoxypropyl)-3-fluoroaniline
CID 65437705
N-(2-butoxyethyl)-4-ethoxy-3-fluoroaniline
CID 113399744

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-ethoxy-N-(3-ethoxypropyl)aniline?
The IUPAC name of 3-(chloromethyl)-4-ethoxy-N-(3-ethoxypropyl)aniline (CID 65178379) is 3-(chloromethyl)-4-ethoxy-N-(3-ethoxypropyl)aniline.
What is the SMILES notation for 3-(chloromethyl)-4-ethoxy-N-(3-ethoxypropyl)aniline?
The canonical SMILES for 3-(chloromethyl)-4-ethoxy-N-(3-ethoxypropyl)aniline is CCOCCCNc1ccc(OCC)c(CCl)c1.
What is the InChIKey of 3-(chloromethyl)-4-ethoxy-N-(3-ethoxypropyl)aniline?
The InChIKey is QFUWQTCXVMNUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2/c1-3-17-9-5-8-16-13-6-7-14(18-4-2)12(10-13)11-15/h6-7,10,16H,3-5,8-9,11H2,1-2H3.
What are the key properties of 3-(chloromethyl)-4-ethoxy-N-(3-ethoxypropyl)aniline?
3-(chloromethyl)-4-ethoxy-N-(3-ethoxypropyl)aniline has a molecular weight of 271.79 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-ethoxy-N-(3-ethoxypropyl)aniline is sourced from PubChem (CID 65178379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).