2-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline

C17H20ClNO — CID 65446525

IUPAC2-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline
SMILESCOc1ccc(CCNc2ccccc2C(C)Cl)cc1
InChIInChI=1S/C17H20ClNO/c1-13(18)16-5-3-4-6-17(16)19-12-11-14-7-9-15(20-2)10-8-14/h3-10,13,19H,11-12H2,1-2H3
InChIKeyJTRHLRNNCLXCGK-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.65
Rot. Bonds6

About 2-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline

2-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline (PubChem CID 65446525) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 2-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline.

Molecular Properties

Compound Name2-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline
PubChem CID65446525
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name2-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline
SMILESCOc1ccc(CCNc2ccccc2C(C)Cl)cc1
InChIInChI=1S/C17H20ClNO/c1-13(18)16-5-3-4-6-17(16)19-12-11-14-7-9-15(20-2)10-8-14/h3-10,13,19H,11-12H2,1-2H3
InChIKeyJTRHLRNNCLXCGK-UHFFFAOYSA-N
XLogP4.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.65
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

N-[2-(4-methoxyphenyl)ethyl]-2-methylsulfanylaniline
CID 103731067
2-(1-chloroethyl)-N-(4-phenylbutyl)aniline
CID 114334693
2,3-dichloro-N-[2-(4-methoxyphenyl)ethyl]aniline
CID 54797935
2,3-difluoro-N-[2-(4-methoxyphenyl)ethyl]aniline
CID 65446531
2-(1-chloroethyl)-N-[(2-methoxyphenyl)methyl]aniline
CID 65030382
2-butoxy-N-[2-(4-methoxyphenyl)ethyl]aniline
CID 54801636
2-(1-chloroethyl)-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]aniline
CID 82895611
2-N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112921408
N-[2-(4-methoxyphenyl)ethyl]-2-piperidin-1-ylaniline
CID 68835193
2-N,3-N-bis[2-(4-methoxyphenyl)ethyl]quinoxaline-2,3-diamine
CID 1023772
N-[2-(4-methoxyphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine
CID 90671746
2-fluoro-4-methoxy-N-[2-(4-methoxyphenyl)ethyl]aniline
CID 82538755

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline?
The IUPAC name of 2-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline (CID 65446525) is 2-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline.
What is the SMILES notation for 2-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline?
The canonical SMILES for 2-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline is COc1ccc(CCNc2ccccc2C(C)Cl)cc1.
What is the InChIKey of 2-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline?
The InChIKey is JTRHLRNNCLXCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-13(18)16-5-3-4-6-17(16)19-12-11-14-7-9-15(20-2)10-8-14/h3-10,13,19H,11-12H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline?
2-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline has a molecular weight of 289.81 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline is sourced from PubChem (CID 65446525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).