4,5-dimethyl-2-N-octan-4-ylbenzene-1,2-diamine

C16H28N2 — CID 114281304

IUPAC4,5-dimethyl-2-N-octan-4-ylbenzene-1,2-diamine
SMILESCCCCC(CCC)Nc1cc(C)c(C)cc1N
InChIInChI=1S/C16H28N2/c1-5-7-9-14(8-6-2)18-16-11-13(4)12(3)10-15(16)17/h10-11,14,18H,5-9,17H2,1-4H3
InChIKeyJELXWLCAJRYDBH-UHFFFAOYSA-N
MW248.41 g/mol
LogP4.66
Rot. Bonds7

About 4,5-dimethyl-2-N-octan-4-ylbenzene-1,2-diamine

4,5-dimethyl-2-N-octan-4-ylbenzene-1,2-diamine (PubChem CID 114281304) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 4,5-dimethyl-2-N-octan-4-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name4,5-dimethyl-2-N-octan-4-ylbenzene-1,2-diamine
PubChem CID114281304
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name4,5-dimethyl-2-N-octan-4-ylbenzene-1,2-diamine
SMILESCCCCC(CCC)Nc1cc(C)c(C)cc1N
InChIInChI=1S/C16H28N2/c1-5-7-9-14(8-6-2)18-16-11-13(4)12(3)10-15(16)17/h10-11,14,18H,5-9,17H2,1-4H3
InChIKeyJELXWLCAJRYDBH-UHFFFAOYSA-N
XLogP4.66
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethyl-2-N-pentan-2-ylbenzene-1,2-diamine
CID 107886633
3-amino-4-(octan-4-ylamino)benzonitrile
CID 114137975
ethyl 3-amino-4-(octan-4-ylamino)benzoate
CID 106028442
4-amino-3-(octan-4-ylamino)benzenesulfonamide
CID 106022408
4-amino-N-methyl-3-(octan-4-ylamino)benzenesulfonamide
CID 106022586
4-fluoro-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,2-diamine
CID 103590454
3-amino-N,N-dimethyl-4-(octan-4-ylamino)benzamide
CID 106022696
2-methoxy-4-N-octan-4-ylbenzene-1,4-diamine
CID 114137996
5-methoxy-2-methyl-N-octan-4-ylpyridin-4-amine
CID 106026562
3-N-octan-4-ylpyridine-2,3-diamine
CID 106022702
4-methyl-N-octan-4-ylaniline
CID 12779858
2-amino-4-(octan-4-ylamino)benzonitrile
CID 106022405

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-N-octan-4-ylbenzene-1,2-diamine?
The IUPAC name of 4,5-dimethyl-2-N-octan-4-ylbenzene-1,2-diamine (CID 114281304) is 4,5-dimethyl-2-N-octan-4-ylbenzene-1,2-diamine.
What is the SMILES notation for 4,5-dimethyl-2-N-octan-4-ylbenzene-1,2-diamine?
The canonical SMILES for 4,5-dimethyl-2-N-octan-4-ylbenzene-1,2-diamine is CCCCC(CCC)Nc1cc(C)c(C)cc1N.
What is the InChIKey of 4,5-dimethyl-2-N-octan-4-ylbenzene-1,2-diamine?
The InChIKey is JELXWLCAJRYDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-5-7-9-14(8-6-2)18-16-11-13(4)12(3)10-15(16)17/h10-11,14,18H,5-9,17H2,1-4H3.
What are the key properties of 4,5-dimethyl-2-N-octan-4-ylbenzene-1,2-diamine?
4,5-dimethyl-2-N-octan-4-ylbenzene-1,2-diamine has a molecular weight of 248.41 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-N-octan-4-ylbenzene-1,2-diamine is sourced from PubChem (CID 114281304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).