N-butyl-3-(chloromethyl)-4-ethoxyaniline

C13H20ClNO — CID 65024868

IUPACN-butyl-3-(chloromethyl)-4-ethoxyaniline
SMILESCCCCNc1ccc(OCC)c(CCl)c1
InChIInChI=1S/C13H20ClNO/c1-3-5-8-15-12-6-7-13(16-4-2)11(9-12)10-14/h6-7,9,15H,3-5,8,10H2,1-2H3
InChIKeyROHKHLZMFPGFDC-UHFFFAOYSA-N
MW241.76 g/mol
LogP4.04
Rot. Bonds7

About N-butyl-3-(chloromethyl)-4-ethoxyaniline

N-butyl-3-(chloromethyl)-4-ethoxyaniline (PubChem CID 65024868) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is N-butyl-3-(chloromethyl)-4-ethoxyaniline.

Molecular Properties

Compound NameN-butyl-3-(chloromethyl)-4-ethoxyaniline
PubChem CID65024868
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC NameN-butyl-3-(chloromethyl)-4-ethoxyaniline
SMILESCCCCNc1ccc(OCC)c(CCl)c1
InChIInChI=1S/C13H20ClNO/c1-3-5-8-15-12-6-7-13(16-4-2)11(9-12)10-14/h6-7,9,15H,3-5,8,10H2,1-2H3
InChIKeyROHKHLZMFPGFDC-UHFFFAOYSA-N
XLogP4.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(chloromethyl)-4-ethoxyaniline?
The IUPAC name of N-butyl-3-(chloromethyl)-4-ethoxyaniline (CID 65024868) is N-butyl-3-(chloromethyl)-4-ethoxyaniline.
What is the SMILES notation for N-butyl-3-(chloromethyl)-4-ethoxyaniline?
The canonical SMILES for N-butyl-3-(chloromethyl)-4-ethoxyaniline is CCCCNc1ccc(OCC)c(CCl)c1.
What is the InChIKey of N-butyl-3-(chloromethyl)-4-ethoxyaniline?
The InChIKey is ROHKHLZMFPGFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-3-5-8-15-12-6-7-13(16-4-2)11(9-12)10-14/h6-7,9,15H,3-5,8,10H2,1-2H3.
What are the key properties of N-butyl-3-(chloromethyl)-4-ethoxyaniline?
N-butyl-3-(chloromethyl)-4-ethoxyaniline has a molecular weight of 241.76 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(chloromethyl)-4-ethoxyaniline is sourced from PubChem (CID 65024868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).