2-chloro-5-methyl-4-N-octylbenzene-1,4-diamine

C15H25ClN2 — CID 115566164

IUPAC2-chloro-5-methyl-4-N-octylbenzene-1,4-diamine
SMILESCCCCCCCCNc1cc(Cl)c(N)cc1C
InChIInChI=1S/C15H25ClN2/c1-3-4-5-6-7-8-9-18-15-11-13(16)14(17)10-12(15)2/h10-11,18H,3-9,17H2,1-2H3
InChIKeyMZERMNDTTXXOMU-UHFFFAOYSA-N
MW268.83 g/mol
LogP5.00
Rot. Bonds8

About 2-chloro-5-methyl-4-N-octylbenzene-1,4-diamine

2-chloro-5-methyl-4-N-octylbenzene-1,4-diamine (PubChem CID 115566164) has the molecular formula C15H25ClN2 and a molecular weight of 268.83 g/mol. Its IUPAC name is 2-chloro-5-methyl-4-N-octylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-5-methyl-4-N-octylbenzene-1,4-diamine
PubChem CID115566164
Molecular FormulaC15H25ClN2
Molecular Weight268.83 g/mol
Exact Mass268.17
IUPAC Name2-chloro-5-methyl-4-N-octylbenzene-1,4-diamine
SMILESCCCCCCCCNc1cc(Cl)c(N)cc1C
InChIInChI=1S/C15H25ClN2/c1-3-4-5-6-7-8-9-18-15-11-13(16)14(17)10-12(15)2/h10-11,18H,3-9,17H2,1-2H3
InChIKeyMZERMNDTTXXOMU-UHFFFAOYSA-N
XLogP5.00
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.83
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-4-methyl-N-octylaniline
CID 113445759
4-chloro-5-fluoro-2-N-octylbenzene-1,2-diamine
CID 114089067
2-chloro-5-methyl-4-N-(3-methylbutyl)benzene-1,4-diamine
CID 115554438
2-chloro-5-methyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,4-diamine
CID 106036404
2-chloro-5-methyl-4-N-[3-(2-methylpropoxy)propyl]benzene-1,4-diamine
CID 114097532
2-chloro-5-methyl-4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine
CID 104758729
2-chloro-4-N-hexan-2-yl-5-methylbenzene-1,4-diamine
CID 115554851
4-N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-5-methylbenzene-1,4-diamine
CID 114133149
4-fluoro-1-N-hexyl-5-methylbenzene-1,2-diamine
CID 103590438
2-chloro-5-methyl-4-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,4-diamine
CID 115555097
methyl 3-(4-amino-5-chloro-2-methylanilino)propanoate
CID 115554656
N-hexyl-4,5-dimethoxy-2-methylaniline
CID 43228540

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-4-N-octylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-5-methyl-4-N-octylbenzene-1,4-diamine (CID 115566164) is 2-chloro-5-methyl-4-N-octylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-5-methyl-4-N-octylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-5-methyl-4-N-octylbenzene-1,4-diamine is CCCCCCCCNc1cc(Cl)c(N)cc1C.
What is the InChIKey of 2-chloro-5-methyl-4-N-octylbenzene-1,4-diamine?
The InChIKey is MZERMNDTTXXOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2/c1-3-4-5-6-7-8-9-18-15-11-13(16)14(17)10-12(15)2/h10-11,18H,3-9,17H2,1-2H3.
What are the key properties of 2-chloro-5-methyl-4-N-octylbenzene-1,4-diamine?
2-chloro-5-methyl-4-N-octylbenzene-1,4-diamine has a molecular weight of 268.83 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-4-N-octylbenzene-1,4-diamine is sourced from PubChem (CID 115566164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).