N'-[3-methyl-2-(2-methylbutyl)phenyl]octane-1,8-diamine

C20H36N2 — CID 156886237

IUPACN'-[3-methyl-2-(2-methylbutyl)phenyl]octane-1,8-diamine
SMILESCCC(C)Cc1c(C)cccc1NCCCCCCCCN
InChIInChI=1S/C20H36N2/c1-4-17(2)16-19-18(3)12-11-13-20(19)22-15-10-8-6-5-7-9-14-21/h11-13,17,22H,4-10,14-16,21H2,1-3H3
InChIKeyPPPLKKPRJOGKNJ-UHFFFAOYSA-N
MW304.52 g/mol
LogP5.29
Rot. Bonds12

About N'-[3-methyl-2-(2-methylbutyl)phenyl]octane-1,8-diamine

N'-[3-methyl-2-(2-methylbutyl)phenyl]octane-1,8-diamine (PubChem CID 156886237) has the molecular formula C20H36N2 and a molecular weight of 304.52 g/mol. Its IUPAC name is N'-[3-methyl-2-(2-methylbutyl)phenyl]octane-1,8-diamine.

Molecular Properties

Compound NameN'-[3-methyl-2-(2-methylbutyl)phenyl]octane-1,8-diamine
PubChem CID156886237
Molecular FormulaC20H36N2
Molecular Weight304.52 g/mol
Exact Mass304.29
IUPAC NameN'-[3-methyl-2-(2-methylbutyl)phenyl]octane-1,8-diamine
SMILESCCC(C)Cc1c(C)cccc1NCCCCCCCCN
InChIInChI=1S/C20H36N2/c1-4-17(2)16-19-18(3)12-11-13-20(19)22-15-10-8-6-5-7-9-14-21/h11-13,17,22H,4-10,14-16,21H2,1-3H3
InChIKeyPPPLKKPRJOGKNJ-UHFFFAOYSA-N
XLogP5.29
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,3-dimethylphenyl)pentane-1,5-diamine
CID 129283902
3-[2-(hexylamino)-6-methylphenyl]propanenitrile
CID 174838571
N'-(2-fluoro-3-methylphenyl)ethane-1,2-diamine
CID 130589219
N'-(2-propan-2-yloxyphenyl)butane-1,4-diamine
CID 82114677
3-fluoro-2-methyl-N-octylaniline
CID 55191614
2-methyl-6-(octylamino)benzonitrile
CID 107803295
N'-(3-fluoro-4-methylphenyl)pentane-1,5-diamine
CID 59230672
N'-(3-methyl-2-pyridinyl)hexane-1,6-diamine
CID 107844649
N'-(2-methoxyphenyl)butane-1,4-diamine
CID 94254161
2-(6-aminohexylamino)-N-methylbenzenesulfonamide
CID 107845260
3-(hexylamino)-2-methylbenzenesulfonamide
CID 54866925
3-fluoro-1-N-(5-methylhexyl)benzene-1,2-diamine
CID 115324654

Frequently Asked Questions

What is the IUPAC name of N'-[3-methyl-2-(2-methylbutyl)phenyl]octane-1,8-diamine?
The IUPAC name of N'-[3-methyl-2-(2-methylbutyl)phenyl]octane-1,8-diamine (CID 156886237) is N'-[3-methyl-2-(2-methylbutyl)phenyl]octane-1,8-diamine.
What is the SMILES notation for N'-[3-methyl-2-(2-methylbutyl)phenyl]octane-1,8-diamine?
The canonical SMILES for N'-[3-methyl-2-(2-methylbutyl)phenyl]octane-1,8-diamine is CCC(C)Cc1c(C)cccc1NCCCCCCCCN.
What is the InChIKey of N'-[3-methyl-2-(2-methylbutyl)phenyl]octane-1,8-diamine?
The InChIKey is PPPLKKPRJOGKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2/c1-4-17(2)16-19-18(3)12-11-13-20(19)22-15-10-8-6-5-7-9-14-21/h11-13,17,22H,4-10,14-16,21H2,1-3H3.
What are the key properties of N'-[3-methyl-2-(2-methylbutyl)phenyl]octane-1,8-diamine?
N'-[3-methyl-2-(2-methylbutyl)phenyl]octane-1,8-diamine has a molecular weight of 304.52 g/mol, XLogP of 5.29, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-methyl-2-(2-methylbutyl)phenyl]octane-1,8-diamine is sourced from PubChem (CID 156886237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).