N'-(3,3-dimethylbutan-2-yl)-N'-methyl-1-(4-methylphenyl)ethane-1,2-diamine

C16H28N2 — CID 55011123

IUPACN'-(3,3-dimethylbutan-2-yl)-N'-methyl-1-(4-methylphenyl)ethane-1,2-diamine
SMILESCc1ccc(C(N)CN(C)C(C)C(C)(C)C)cc1
InChIInChI=1S/C16H28N2/c1-12-7-9-14(10-8-12)15(17)11-18(6)13(2)16(3,4)5/h7-10,13,15H,11,17H2,1-6H3
InChIKeyZOHBGKRBLZNKGA-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.36
Rot. Bonds4

About N'-(3,3-dimethylbutan-2-yl)-N'-methyl-1-(4-methylphenyl)ethane-1,2-diamine

N'-(3,3-dimethylbutan-2-yl)-N'-methyl-1-(4-methylphenyl)ethane-1,2-diamine (PubChem CID 55011123) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is N'-(3,3-dimethylbutan-2-yl)-N'-methyl-1-(4-methylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3,3-dimethylbutan-2-yl)-N'-methyl-1-(4-methylphenyl)ethane-1,2-diamine
PubChem CID55011123
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN'-(3,3-dimethylbutan-2-yl)-N'-methyl-1-(4-methylphenyl)ethane-1,2-diamine
SMILESCc1ccc(C(N)CN(C)C(C)C(C)(C)C)cc1
InChIInChI=1S/C16H28N2/c1-12-7-9-14(10-8-12)15(17)11-18(6)13(2)16(3,4)5/h7-10,13,15H,11,17H2,1-6H3
InChIKeyZOHBGKRBLZNKGA-UHFFFAOYSA-N
XLogP3.36
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butylphenyl)-N'-(3,3-dimethylbutan-2-yl)-N'-methylethane-1,2-diamine
CID 63467628
N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-1-(4-methylphenyl)ethane-1,2-diamine
CID 106313080
N'-methyl-1-(4-methylphenyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 60892131
N'-(3,3-dimethylbutan-2-yl)-N'-methyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
CID 113280046
(2S)-1-N-(3,3-dimethylbutan-2-yl)-1-N-methylpropane-1,2-diamine
CID 103934582
N'-methyl-1-(4-methylphenyl)-N'-propan-2-ylpropane-1,3-diamine
CID 62617690
N'-(3,3-dimethylbutan-2-yl)-N',2-dimethyl-1-phenylpropane-1,3-diamine
CID 62617394
N'-(3,3-dimethylbutan-2-yl)-N'-methyl-1-phenylpropane-1,3-diamine
CID 55090461
N'-methyl-N'-(3-methylbutyl)-1-(4-methylphenyl)propane-1,3-diamine
CID 62619830
3,3-dimethyl-1-(4-methylphenyl)butan-1-amine;hydrochloride
CID 86263009
2-[[3-amino-3-(4-methylphenyl)propyl]-methylamino]-2-methylpropan-1-ol
CID 113476393
N'-tert-butyl-1-(4-methylphenyl)-N'-prop-2-enylethane-1,2-diamine
CID 114172181

Frequently Asked Questions

What is the IUPAC name of N'-(3,3-dimethylbutan-2-yl)-N'-methyl-1-(4-methylphenyl)ethane-1,2-diamine?
The IUPAC name of N'-(3,3-dimethylbutan-2-yl)-N'-methyl-1-(4-methylphenyl)ethane-1,2-diamine (CID 55011123) is N'-(3,3-dimethylbutan-2-yl)-N'-methyl-1-(4-methylphenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(3,3-dimethylbutan-2-yl)-N'-methyl-1-(4-methylphenyl)ethane-1,2-diamine?
The canonical SMILES for N'-(3,3-dimethylbutan-2-yl)-N'-methyl-1-(4-methylphenyl)ethane-1,2-diamine is Cc1ccc(C(N)CN(C)C(C)C(C)(C)C)cc1.
What is the InChIKey of N'-(3,3-dimethylbutan-2-yl)-N'-methyl-1-(4-methylphenyl)ethane-1,2-diamine?
The InChIKey is ZOHBGKRBLZNKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-12-7-9-14(10-8-12)15(17)11-18(6)13(2)16(3,4)5/h7-10,13,15H,11,17H2,1-6H3.
What are the key properties of N'-(3,3-dimethylbutan-2-yl)-N'-methyl-1-(4-methylphenyl)ethane-1,2-diamine?
N'-(3,3-dimethylbutan-2-yl)-N'-methyl-1-(4-methylphenyl)ethane-1,2-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,3-dimethylbutan-2-yl)-N'-methyl-1-(4-methylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 55011123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).