3,4-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline

C16H15Cl2NO — CID 40603028

IUPAC3,4-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
SMILESC=CCOc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H15Cl2NO/c1-2-9-20-14-6-3-12(4-7-14)11-19-13-5-8-15(17)16(18)10-13/h2-8,10,19H,1,9,11H2
InChIKeyILKDNSMEPBPFQZ-UHFFFAOYSA-N
MW308.21 g/mol
LogP5.17
Rot. Bonds6

About 3,4-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline

3,4-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline (PubChem CID 40603028) has the molecular formula C16H15Cl2NO and a molecular weight of 308.21 g/mol. Its IUPAC name is 3,4-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
PubChem CID40603028
Molecular FormulaC16H15Cl2NO
Molecular Weight308.21 g/mol
Exact Mass307.05
IUPAC Name3,4-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
SMILESC=CCOc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H15Cl2NO/c1-2-9-20-14-6-3-12(4-7-14)11-19-13-5-8-15(17)16(18)10-13/h2-8,10,19H,1,9,11H2
InChIKeyILKDNSMEPBPFQZ-UHFFFAOYSA-N
XLogP5.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.21
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-fluoro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 28830718
3,5-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 28548817
3,4-dichloro-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 23789762
4-ethyl-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 29045466
3,4-dichloro-N-[(4-hexoxyphenyl)methyl]aniline
CID 54796910
N-[(4-prop-2-enoxyphenyl)methyl]-1H-indazol-6-amine
CID 43743374
2-[4-[(4-prop-2-enoxyphenyl)methylamino]phenyl]ethanol
CID 61238423
4-bromo-3-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 82859870
3,4-dichloro-N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methyl]aniline
CID 126205139
4-nitro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 43226464
N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-methoxyaniline
CID 126127925
N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3,4-dichloroaniline
CID 126201034

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline?
The IUPAC name of 3,4-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline (CID 40603028) is 3,4-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline.
What is the SMILES notation for 3,4-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline?
The canonical SMILES for 3,4-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline is C=CCOc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 3,4-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline?
The InChIKey is ILKDNSMEPBPFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO/c1-2-9-20-14-6-3-12(4-7-14)11-19-13-5-8-15(17)16(18)10-13/h2-8,10,19H,1,9,11H2.
What are the key properties of 3,4-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline?
3,4-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline has a molecular weight of 308.21 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline is sourced from PubChem (CID 40603028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).