N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]-N-methylpropane-1,3-diamine

C16H28N2 — CID 115198160

IUPACN'-[2-(3,4-dimethylphenyl)-2-methylpropyl]-N-methylpropane-1,3-diamine
SMILESCNCCCNCC(C)(C)c1ccc(C)c(C)c1
InChIInChI=1S/C16H28N2/c1-13-7-8-15(11-14(13)2)16(3,4)12-18-10-6-9-17-5/h7-8,11,17-18H,6,9-10,12H2,1-5H3
InChIKeyAGOZVKLCHXXUPB-UHFFFAOYSA-N
MW248.41 g/mol
LogP2.78
Rot. Bonds7

About N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]-N-methylpropane-1,3-diamine

N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]-N-methylpropane-1,3-diamine (PubChem CID 115198160) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-(3,4-dimethylphenyl)-2-methylpropyl]-N-methylpropane-1,3-diamine
PubChem CID115198160
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN'-[2-(3,4-dimethylphenyl)-2-methylpropyl]-N-methylpropane-1,3-diamine
SMILESCNCCCNCC(C)(C)c1ccc(C)c(C)c1
InChIInChI=1S/C16H28N2/c1-13-7-8-15(11-14(13)2)16(3,4)12-18-10-6-9-17-5/h7-8,11,17-18H,6,9-10,12H2,1-5H3
InChIKeyAGOZVKLCHXXUPB-UHFFFAOYSA-N
XLogP2.78
TPSA24.06 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 ≤ 52.78
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-(3,4-dimethylphenyl)-2-methylpropyl]butane-1,4-diamine
CID 115201587
4-[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232107
N-(chloromethyl)-2-(3,4-dimethylphenyl)-2-methylpropan-1-amine
CID 115263613
N'-[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]-N-methylethane-1,2-diamine
CID 115196149
1-N-[2-(3,4-dimethylphenyl)-2-methylpropyl]-3-methylbutane-1,3-diamine
CID 115200923
4-[[2-(4-methoxy-3-methylphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232114
N-methyl-N'-[2-methyl-2-(2,4,5-trimethylphenyl)propyl]ethane-1,2-diamine
CID 115196189
N'-[2-(2-methoxyphenyl)-2-methylpropyl]-N-methylpropane-1,3-diamine
CID 115198203
3-[[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]methyl]cyclobutan-1-amine
CID 115214407
2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]ethanethiol
CID 115224465
2-[[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]methyl]butan-1-ol
CID 115251143
N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]propane-1,3-diamine
CID 115197549

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]-N-methylpropane-1,3-diamine?
The IUPAC name of N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]-N-methylpropane-1,3-diamine (CID 115198160) is N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]-N-methylpropane-1,3-diamine is CNCCCNCC(C)(C)c1ccc(C)c(C)c1.
What is the InChIKey of N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]-N-methylpropane-1,3-diamine?
The InChIKey is AGOZVKLCHXXUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-13-7-8-15(11-14(13)2)16(3,4)12-18-10-6-9-17-5/h7-8,11,17-18H,6,9-10,12H2,1-5H3.
What are the key properties of N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]-N-methylpropane-1,3-diamine?
N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]-N-methylpropane-1,3-diamine has a molecular weight of 248.41 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]-N-methylpropane-1,3-diamine is sourced from PubChem (CID 115198160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).