2-[[4-[2-chloroethyl(propyl)amino]phenyl]methoxy]-3-methylaniline

C19H25ClN2O — CID 142272206

IUPAC2-[[4-[2-chloroethyl(propyl)amino]phenyl]methoxy]-3-methylaniline
SMILESCCCN(CCCl)c1ccc(COc2c(C)cccc2N)cc1
InChIInChI=1S/C19H25ClN2O/c1-3-12-22(13-11-20)17-9-7-16(8-10-17)14-23-19-15(2)5-4-6-18(19)21/h4-10H,3,11-14,21H2,1-2H3
InChIKeyPGZYYBYWEHJLAQ-UHFFFAOYSA-N
MW332.88 g/mol
LogP4.61
Rot. Bonds8

About 2-[[4-[2-chloroethyl(propyl)amino]phenyl]methoxy]-3-methylaniline

2-[[4-[2-chloroethyl(propyl)amino]phenyl]methoxy]-3-methylaniline (PubChem CID 142272206) has the molecular formula C19H25ClN2O and a molecular weight of 332.88 g/mol. Its IUPAC name is 2-[[4-[2-chloroethyl(propyl)amino]phenyl]methoxy]-3-methylaniline.

Molecular Properties

Compound Name2-[[4-[2-chloroethyl(propyl)amino]phenyl]methoxy]-3-methylaniline
PubChem CID142272206
Molecular FormulaC19H25ClN2O
Molecular Weight332.88 g/mol
Exact Mass332.17
IUPAC Name2-[[4-[2-chloroethyl(propyl)amino]phenyl]methoxy]-3-methylaniline
SMILESCCCN(CCCl)c1ccc(COc2c(C)cccc2N)cc1
InChIInChI=1S/C19H25ClN2O/c1-3-12-22(13-11-20)17-9-7-16(8-10-17)14-23-19-15(2)5-4-6-18(19)21/h4-10H,3,11-14,21H2,1-2H3
InChIKeyPGZYYBYWEHJLAQ-UHFFFAOYSA-N
XLogP4.61
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.88
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-chloroethyl(propyl)amino]phenyl]methoxy]-3-methylaniline?
The IUPAC name of 2-[[4-[2-chloroethyl(propyl)amino]phenyl]methoxy]-3-methylaniline (CID 142272206) is 2-[[4-[2-chloroethyl(propyl)amino]phenyl]methoxy]-3-methylaniline.
What is the SMILES notation for 2-[[4-[2-chloroethyl(propyl)amino]phenyl]methoxy]-3-methylaniline?
The canonical SMILES for 2-[[4-[2-chloroethyl(propyl)amino]phenyl]methoxy]-3-methylaniline is CCCN(CCCl)c1ccc(COc2c(C)cccc2N)cc1.
What is the InChIKey of 2-[[4-[2-chloroethyl(propyl)amino]phenyl]methoxy]-3-methylaniline?
The InChIKey is PGZYYBYWEHJLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O/c1-3-12-22(13-11-20)17-9-7-16(8-10-17)14-23-19-15(2)5-4-6-18(19)21/h4-10H,3,11-14,21H2,1-2H3.
What are the key properties of 2-[[4-[2-chloroethyl(propyl)amino]phenyl]methoxy]-3-methylaniline?
2-[[4-[2-chloroethyl(propyl)amino]phenyl]methoxy]-3-methylaniline has a molecular weight of 332.88 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-chloroethyl(propyl)amino]phenyl]methoxy]-3-methylaniline is sourced from PubChem (CID 142272206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).