4-chloro-N-[2-(2-prop-1-enylphenoxy)ethyl]aniline

C17H18ClNO — CID 76997623

IUPAC4-chloro-N-[2-(2-prop-1-enylphenoxy)ethyl]aniline
SMILESCC=Cc1ccccc1OCCNc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO/c1-2-5-14-6-3-4-7-17(14)20-13-12-19-16-10-8-15(18)9-11-16/h2-11,19H,12-13H2,1H3
InChIKeyFEJIBCPMYUTXHZ-UHFFFAOYSA-N
MW287.79 g/mol
LogP4.86
Rot. Bonds6

About 4-chloro-N-[2-(2-prop-1-enylphenoxy)ethyl]aniline

4-chloro-N-[2-(2-prop-1-enylphenoxy)ethyl]aniline (PubChem CID 76997623) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is 4-chloro-N-[2-(2-prop-1-enylphenoxy)ethyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[2-(2-prop-1-enylphenoxy)ethyl]aniline
PubChem CID76997623
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC Name4-chloro-N-[2-(2-prop-1-enylphenoxy)ethyl]aniline
SMILESCC=Cc1ccccc1OCCNc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO/c1-2-5-14-6-3-4-7-17(14)20-13-12-19-16-10-8-15(18)9-11-16/h2-11,19H,12-13H2,1H3
InChIKeyFEJIBCPMYUTXHZ-UHFFFAOYSA-N
XLogP4.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[2-(2-fluorophenoxy)ethyl]aniline
CID 55024304
N-[2-(2-bromophenoxy)ethyl]-4-chloroaniline
CID 63505941
4-chloro-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]aniline
CID 63505392
1-(4-chlorobutoxy)-2-prop-1-enylbenzene
CID 76919134
1-(4-chlorophenyl)-2-[2-[(E)-prop-1-enyl]phenoxy]ethanone
CID 63566014
N-methyl-4-(2-prop-1-enylphenoxy)butan-1-amine
CID 76943530
ethane;1-prop-1-enyl-2-propoxybenzene
CID 91525443
N-[2-(2-chlorophenoxy)ethyl]aniline
CID 19079516
N-propan-2-yl-4-(2-prop-1-enylphenoxy)butan-1-amine
CID 76943546
N-[2-(2,5-dichlorophenoxy)ethyl]-4-fluoroaniline
CID 63505890
N-[2-(2-chlorophenoxy)ethyl]-4-propoxyaniline
CID 54798999
N-(2-methoxyethyl)-4-(2-prop-1-enylphenoxy)butan-1-amine
CID 76946631

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2-prop-1-enylphenoxy)ethyl]aniline?
The IUPAC name of 4-chloro-N-[2-(2-prop-1-enylphenoxy)ethyl]aniline (CID 76997623) is 4-chloro-N-[2-(2-prop-1-enylphenoxy)ethyl]aniline.
What is the SMILES notation for 4-chloro-N-[2-(2-prop-1-enylphenoxy)ethyl]aniline?
The canonical SMILES for 4-chloro-N-[2-(2-prop-1-enylphenoxy)ethyl]aniline is CC=Cc1ccccc1OCCNc1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-(2-prop-1-enylphenoxy)ethyl]aniline?
The InChIKey is FEJIBCPMYUTXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO/c1-2-5-14-6-3-4-7-17(14)20-13-12-19-16-10-8-15(18)9-11-16/h2-11,19H,12-13H2,1H3.
What are the key properties of 4-chloro-N-[2-(2-prop-1-enylphenoxy)ethyl]aniline?
4-chloro-N-[2-(2-prop-1-enylphenoxy)ethyl]aniline has a molecular weight of 287.79 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(2-prop-1-enylphenoxy)ethyl]aniline is sourced from PubChem (CID 76997623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).