N'-(3,3-dimethylbutyl)-N'-(2-methylphenyl)propane-1,3-diamine

C16H28N2 — CID 54958186

IUPACN'-(3,3-dimethylbutyl)-N'-(2-methylphenyl)propane-1,3-diamine
SMILESCc1ccccc1N(CCCN)CCC(C)(C)C
InChIInChI=1S/C16H28N2/c1-14-8-5-6-9-15(14)18(12-7-11-17)13-10-16(2,3)4/h5-6,8-9H,7,10-13,17H2,1-4H3
InChIKeyORRLKBFMLNAOJZ-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.59
Rot. Bonds6

About N'-(3,3-dimethylbutyl)-N'-(2-methylphenyl)propane-1,3-diamine

N'-(3,3-dimethylbutyl)-N'-(2-methylphenyl)propane-1,3-diamine (PubChem CID 54958186) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is N'-(3,3-dimethylbutyl)-N'-(2-methylphenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(3,3-dimethylbutyl)-N'-(2-methylphenyl)propane-1,3-diamine
PubChem CID54958186
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN'-(3,3-dimethylbutyl)-N'-(2-methylphenyl)propane-1,3-diamine
SMILESCc1ccccc1N(CCCN)CCC(C)(C)C
InChIInChI=1S/C16H28N2/c1-14-8-5-6-9-15(14)18(12-7-11-17)13-10-16(2,3)4/h5-6,8-9H,7,10-13,17H2,1-4H3
InChIKeyORRLKBFMLNAOJZ-UHFFFAOYSA-N
XLogP3.59
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N'-(3,3-dimethylbutyl)-N'-(2-methoxyphenyl)propane-1,3-diamine
CID 61481368
N'-(2-methylphenyl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 28770521
N'-(2-methylphenyl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
CID 43318808
4-[N-(3-aminopropyl)-2-methoxyanilino]-2-methylbutan-2-ol
CID 79359732
1-amino-6-(N-ethyl-2-methylanilino)-2-methylhexan-2-ol
CID 64818535
N'-(2,3-dimethylphenyl)-N'-ethylpropane-1,3-diamine
CID 28772955
4-[N-(3-aminopropyl)anilino]-2-methylbutan-2-ol
CID 79359729
2-[N-(3-aminopropyl)-2-methylanilino]-N-(3-methylbutyl)acetamide
CID 61486808
N-(3-aminopropyl)-N-(2-methylphenyl)benzamide
CID 28766808
N'-(4-methylcyclohexyl)-N'-(2-methylphenyl)propane-1,3-diamine
CID 64749659
N'-[(2-fluorophenyl)methyl]-N'-(2-methylphenyl)ethane-1,2-diamine
CID 28771222
N'-(3-fluoropropyl)-N'-(2-methoxyphenyl)propane-1,3-diamine
CID 81106907

Frequently Asked Questions

What is the IUPAC name of N'-(3,3-dimethylbutyl)-N'-(2-methylphenyl)propane-1,3-diamine?
The IUPAC name of N'-(3,3-dimethylbutyl)-N'-(2-methylphenyl)propane-1,3-diamine (CID 54958186) is N'-(3,3-dimethylbutyl)-N'-(2-methylphenyl)propane-1,3-diamine.
What is the SMILES notation for N'-(3,3-dimethylbutyl)-N'-(2-methylphenyl)propane-1,3-diamine?
The canonical SMILES for N'-(3,3-dimethylbutyl)-N'-(2-methylphenyl)propane-1,3-diamine is Cc1ccccc1N(CCCN)CCC(C)(C)C.
What is the InChIKey of N'-(3,3-dimethylbutyl)-N'-(2-methylphenyl)propane-1,3-diamine?
The InChIKey is ORRLKBFMLNAOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-14-8-5-6-9-15(14)18(12-7-11-17)13-10-16(2,3)4/h5-6,8-9H,7,10-13,17H2,1-4H3.
What are the key properties of N'-(3,3-dimethylbutyl)-N'-(2-methylphenyl)propane-1,3-diamine?
N'-(3,3-dimethylbutyl)-N'-(2-methylphenyl)propane-1,3-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,3-dimethylbutyl)-N'-(2-methylphenyl)propane-1,3-diamine is sourced from PubChem (CID 54958186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).