3-N-(3-ethylpentan-3-yl)-4-methylbenzene-1,3-diamine

C14H24N2 — CID 65039934

IUPAC3-N-(3-ethylpentan-3-yl)-4-methylbenzene-1,3-diamine
SMILESCCC(CC)(CC)Nc1cc(N)ccc1C
InChIInChI=1S/C14H24N2/c1-5-14(6-2,7-3)16-13-10-12(15)9-8-11(13)4/h8-10,16H,5-7,15H2,1-4H3
InChIKeyDIOFFQGCLRIIHV-UHFFFAOYSA-N
MW220.36 g/mol
LogP3.96
Rot. Bonds5

About 3-N-(3-ethylpentan-3-yl)-4-methylbenzene-1,3-diamine

3-N-(3-ethylpentan-3-yl)-4-methylbenzene-1,3-diamine (PubChem CID 65039934) has the molecular formula C14H24N2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 3-N-(3-ethylpentan-3-yl)-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-ethylpentan-3-yl)-4-methylbenzene-1,3-diamine
PubChem CID65039934
Molecular FormulaC14H24N2
Molecular Weight220.36 g/mol
Exact Mass220.19
IUPAC Name3-N-(3-ethylpentan-3-yl)-4-methylbenzene-1,3-diamine
SMILESCCC(CC)(CC)Nc1cc(N)ccc1C
InChIInChI=1S/C14H24N2/c1-5-14(6-2,7-3)16-13-10-12(15)9-8-11(13)4/h8-10,16H,5-7,15H2,1-4H3
InChIKeyDIOFFQGCLRIIHV-UHFFFAOYSA-N
XLogP3.96
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.96
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

1-N-(3-ethylpentan-3-yl)-2-methylbenzene-1,4-diamine
CID 65039825
4-methyl-3-N-propan-2-ylbenzene-1,3-diamine
CID 62590491
2-(5-amino-2-methylanilino)-2-methylpropanamide
CID 62591066
4-methyl-3-N-propylsulfanylbenzene-1,3-diamine
CID 145497779
2-[4-amino-2-(trifluoromethyl)anilino]-2-ethylbutan-1-ol
CID 62524303
4-methyl-3-N-(4-propylcyclohexyl)benzene-1,3-diamine
CID 55091365
5-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide
CID 107864346
4-methyl-3-N-(3-methylbutyl)benzene-1,3-diamine
CID 62590495
4-methyl-3-N-(1-methylcyclopentyl)benzene-1,3-diamine
CID 62589807
3-N-cyclooctyl-4-methylbenzene-1,3-diamine
CID 62590310
3-N-(1-cyclohexylpropyl)-4-methylbenzene-1,3-diamine
CID 62589796
4-methyl-3-N-(2H-tetrazol-5-ylmethyl)benzene-1,3-diamine
CID 62590716

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-ethylpentan-3-yl)-4-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-(3-ethylpentan-3-yl)-4-methylbenzene-1,3-diamine (CID 65039934) is 3-N-(3-ethylpentan-3-yl)-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3-ethylpentan-3-yl)-4-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(3-ethylpentan-3-yl)-4-methylbenzene-1,3-diamine is CCC(CC)(CC)Nc1cc(N)ccc1C.
What is the InChIKey of 3-N-(3-ethylpentan-3-yl)-4-methylbenzene-1,3-diamine?
The InChIKey is DIOFFQGCLRIIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2/c1-5-14(6-2,7-3)16-13-10-12(15)9-8-11(13)4/h8-10,16H,5-7,15H2,1-4H3.
What are the key properties of 3-N-(3-ethylpentan-3-yl)-4-methylbenzene-1,3-diamine?
3-N-(3-ethylpentan-3-yl)-4-methylbenzene-1,3-diamine has a molecular weight of 220.36 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-ethylpentan-3-yl)-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 65039934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).