3,4-dichloro-N-[(4-hexoxyphenyl)methyl]aniline

C19H23Cl2NO — CID 54796910

IUPAC3,4-dichloro-N-[(4-hexoxyphenyl)methyl]aniline
SMILESCCCCCCOc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H23Cl2NO/c1-2-3-4-5-12-23-17-9-6-15(7-10-17)14-22-16-8-11-18(20)19(21)13-16/h6-11,13,22H,2-5,12,14H2,1H3
InChIKeyTVYHITNMKMHOEK-UHFFFAOYSA-N
MW352.31 g/mol
LogP6.56
Rot. Bonds9

About 3,4-dichloro-N-[(4-hexoxyphenyl)methyl]aniline

3,4-dichloro-N-[(4-hexoxyphenyl)methyl]aniline (PubChem CID 54796910) has the molecular formula C19H23Cl2NO and a molecular weight of 352.31 g/mol. Its IUPAC name is 3,4-dichloro-N-[(4-hexoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[(4-hexoxyphenyl)methyl]aniline
PubChem CID54796910
Molecular FormulaC19H23Cl2NO
Molecular Weight352.31 g/mol
Exact Mass351.12
IUPAC Name3,4-dichloro-N-[(4-hexoxyphenyl)methyl]aniline
SMILESCCCCCCOc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H23Cl2NO/c1-2-3-4-5-12-23-17-9-6-15(7-10-17)14-22-16-8-11-18(20)19(21)13-16/h6-11,13,22H,2-5,12,14H2,1H3
InChIKeyTVYHITNMKMHOEK-UHFFFAOYSA-N
XLogP6.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.31
LogP ≤ 56.56
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

N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653
N-[(4-chlorophenyl)methyl]-4-heptoxyaniline
CID 54799311
4-fluoro-N-[(4-heptoxyphenyl)methyl]aniline
CID 54796471
N-[[4-[2,4,4,6,6,8,8-heptakis[4-[(4-heptoxyanilino)methyl]phenyl]-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl]phenyl]methyl]-4-heptoxyaniline
CID 101021664
N-[(3-chlorophenyl)methyl]-4-hexoxyaniline
CID 54798771
4-iodo-N-[(4-pentoxyphenyl)methyl]aniline
CID 28975665
4-heptoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
CID 54799736
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]methyl]aniline
CID 54799644
4-heptoxy-N-[(4-phenylphenyl)methyl]aniline
CID 54799378
N-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline
CID 54796706
N-[(4-hexoxyphenyl)methyl]-4-(3-methylbutoxy)aniline
CID 54799307

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(4-hexoxyphenyl)methyl]aniline?
The IUPAC name of 3,4-dichloro-N-[(4-hexoxyphenyl)methyl]aniline (CID 54796910) is 3,4-dichloro-N-[(4-hexoxyphenyl)methyl]aniline.
What is the SMILES notation for 3,4-dichloro-N-[(4-hexoxyphenyl)methyl]aniline?
The canonical SMILES for 3,4-dichloro-N-[(4-hexoxyphenyl)methyl]aniline is CCCCCCOc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 3,4-dichloro-N-[(4-hexoxyphenyl)methyl]aniline?
The InChIKey is TVYHITNMKMHOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2NO/c1-2-3-4-5-12-23-17-9-6-15(7-10-17)14-22-16-8-11-18(20)19(21)13-16/h6-11,13,22H,2-5,12,14H2,1H3.
What are the key properties of 3,4-dichloro-N-[(4-hexoxyphenyl)methyl]aniline?
3,4-dichloro-N-[(4-hexoxyphenyl)methyl]aniline has a molecular weight of 352.31 g/mol, XLogP of 6.56, 9 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-hexoxyphenyl)methyl]aniline is sourced from PubChem (CID 54796910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).