N-[(3-chlorophenyl)methyl]-4-hexoxyaniline

C19H24ClNO — CID 54798771

IUPACN-[(3-chlorophenyl)methyl]-4-hexoxyaniline
SMILESCCCCCCOc1ccc(NCc2cccc(Cl)c2)cc1
InChIInChI=1S/C19H24ClNO/c1-2-3-4-5-13-22-19-11-9-18(10-12-19)21-15-16-7-6-8-17(20)14-16/h6-12,14,21H,2-5,13,15H2,1H3
InChIKeyDFWYJPFPMLJBDM-UHFFFAOYSA-N
MW317.86 g/mol
LogP5.91
Rot. Bonds9

About N-[(3-chlorophenyl)methyl]-4-hexoxyaniline

N-[(3-chlorophenyl)methyl]-4-hexoxyaniline (PubChem CID 54798771) has the molecular formula C19H24ClNO and a molecular weight of 317.86 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-hexoxyaniline.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-hexoxyaniline
PubChem CID54798771
Molecular FormulaC19H24ClNO
Molecular Weight317.86 g/mol
Exact Mass317.15
IUPAC NameN-[(3-chlorophenyl)methyl]-4-hexoxyaniline
SMILESCCCCCCOc1ccc(NCc2cccc(Cl)c2)cc1
InChIInChI=1S/C19H24ClNO/c1-2-3-4-5-13-22-19-11-9-18(10-12-19)21-15-16-7-6-8-17(20)14-16/h6-12,14,21H,2-5,13,15H2,1H3
InChIKeyDFWYJPFPMLJBDM-UHFFFAOYSA-N
XLogP5.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.86
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)methyl]-4-heptoxyaniline
CID 54799311
N'-(3-chlorophenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54806277
N-[(3-butoxyphenyl)methyl]-3-chloroaniline
CID 39394943
N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653
4-hexoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline
CID 54798860
N-[(3-butoxyphenyl)methyl]-3-heptoxyaniline
CID 54802329
N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
CID 54799934
3,4-dichloro-N-[(4-hexoxyphenyl)methyl]aniline
CID 54796910
3-chloro-N-[(4-propoxyphenyl)methyl]aniline
CID 29296989
N-[(3-butoxyphenyl)methyl]-4-ethylaniline
CID 39384038
3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54802344

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-hexoxyaniline?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-hexoxyaniline (CID 54798771) is N-[(3-chlorophenyl)methyl]-4-hexoxyaniline.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-hexoxyaniline?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-hexoxyaniline is CCCCCCOc1ccc(NCc2cccc(Cl)c2)cc1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-hexoxyaniline?
The InChIKey is DFWYJPFPMLJBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO/c1-2-3-4-5-13-22-19-11-9-18(10-12-19)21-15-16-7-6-8-17(20)14-16/h6-12,14,21H,2-5,13,15H2,1H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-4-hexoxyaniline?
N-[(3-chlorophenyl)methyl]-4-hexoxyaniline has a molecular weight of 317.86 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4-hexoxyaniline is sourced from PubChem (CID 54798771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).