2-(1-chloroethyl)-N-[(5-chloro-2-methoxyphenyl)methyl]aniline

C16H17Cl2NO — CID 65029811

IUPAC2-(1-chloroethyl)-N-[(5-chloro-2-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(Cl)cc1CNc1ccccc1C(C)Cl
InChIInChI=1S/C16H17Cl2NO/c1-11(17)14-5-3-4-6-15(14)19-10-12-9-13(18)7-8-16(12)20-2/h3-9,11,19H,10H2,1-2H3
InChIKeyFJLHIRTUMTWXFY-UHFFFAOYSA-N
MW310.22 g/mol
LogP5.26
Rot. Bonds5

About 2-(1-chloroethyl)-N-[(5-chloro-2-methoxyphenyl)methyl]aniline

2-(1-chloroethyl)-N-[(5-chloro-2-methoxyphenyl)methyl]aniline (PubChem CID 65029811) has the molecular formula C16H17Cl2NO and a molecular weight of 310.22 g/mol. Its IUPAC name is 2-(1-chloroethyl)-N-[(5-chloro-2-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2-(1-chloroethyl)-N-[(5-chloro-2-methoxyphenyl)methyl]aniline
PubChem CID65029811
Molecular FormulaC16H17Cl2NO
Molecular Weight310.22 g/mol
Exact Mass309.07
IUPAC Name2-(1-chloroethyl)-N-[(5-chloro-2-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(Cl)cc1CNc1ccccc1C(C)Cl
InChIInChI=1S/C16H17Cl2NO/c1-11(17)14-5-3-4-6-15(14)19-10-12-9-13(18)7-8-16(12)20-2/h3-9,11,19H,10H2,1-2H3
InChIKeyFJLHIRTUMTWXFY-UHFFFAOYSA-N
XLogP5.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.22
LogP ≤ 55.26
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

2-(1-chloroethyl)-N-[(2-methoxyphenyl)methyl]aniline
CID 65030382
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(methoxymethyl)aniline
CID 61038504
(1S)-1-(2-bromophenyl)-N-[(5-chloro-2-methoxyphenyl)methyl]ethanamine
CID 81383552
2-(5-chloro-2-methoxyphenyl)-N-[2-(1-hydroxyethyl)phenyl]acetamide
CID 110904694
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]aniline
CID 43410779
N-[(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-5-methylaniline
CID 43410852
5-chloro-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 39438809
2-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-iodoaniline
CID 63445893
4-chloro-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile
CID 61036659
2-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-fluoroaniline
CID 43410815
4-bromo-2-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]aniline
CID 43410874
2-(1-chloroethyl)-N-[(3-chloro-4-fluorophenyl)methyl]aniline
CID 103041354

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-N-[(5-chloro-2-methoxyphenyl)methyl]aniline?
The IUPAC name of 2-(1-chloroethyl)-N-[(5-chloro-2-methoxyphenyl)methyl]aniline (CID 65029811) is 2-(1-chloroethyl)-N-[(5-chloro-2-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 2-(1-chloroethyl)-N-[(5-chloro-2-methoxyphenyl)methyl]aniline?
The canonical SMILES for 2-(1-chloroethyl)-N-[(5-chloro-2-methoxyphenyl)methyl]aniline is COc1ccc(Cl)cc1CNc1ccccc1C(C)Cl.
What is the InChIKey of 2-(1-chloroethyl)-N-[(5-chloro-2-methoxyphenyl)methyl]aniline?
The InChIKey is FJLHIRTUMTWXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO/c1-11(17)14-5-3-4-6-15(14)19-10-12-9-13(18)7-8-16(12)20-2/h3-9,11,19H,10H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-N-[(5-chloro-2-methoxyphenyl)methyl]aniline?
2-(1-chloroethyl)-N-[(5-chloro-2-methoxyphenyl)methyl]aniline has a molecular weight of 310.22 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-N-[(5-chloro-2-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 65029811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).