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

C16H28N2 — CID 115201587

IUPACN'-[2-(3,4-dimethylphenyl)-2-methylpropyl]butane-1,4-diamine
SMILESCc1ccc(C(C)(C)CNCCCCN)cc1C
InChIInChI=1S/C16H28N2/c1-13-7-8-15(11-14(13)2)16(3,4)12-18-10-6-5-9-17/h7-8,11,18H,5-6,9-10,12,17H2,1-4H3
InChIKeyQCVHLMJEJTUUSY-UHFFFAOYSA-N
MW248.41 g/mol
LogP2.91
Rot. Bonds7

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

N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]butane-1,4-diamine (PubChem CID 115201587) 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]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[2-(3,4-dimethylphenyl)-2-methylpropyl]butane-1,4-diamine
PubChem CID115201587
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN'-[2-(3,4-dimethylphenyl)-2-methylpropyl]butane-1,4-diamine
SMILESCc1ccc(C(C)(C)CNCCCCN)cc1C
InChIInChI=1S/C16H28N2/c1-13-7-8-15(11-14(13)2)16(3,4)12-18-10-6-5-9-17/h7-8,11,18H,5-6,9-10,12,17H2,1-4H3
InChIKeyQCVHLMJEJTUUSY-UHFFFAOYSA-N
XLogP2.91
TPSA38.05 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 ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]butane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]-N-methylpropane-1,3-diamine
CID 115198160
N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]propane-1,3-diamine
CID 115197549
1-N-[2-(3,4-dimethylphenyl)-2-methylpropyl]-3-methylbutane-1,3-diamine
CID 115200923
4-[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232107
N'-[2-(3-methoxyphenyl)-2-methylpropyl]butane-1,4-diamine
CID 115201631
N-(chloromethyl)-2-(3,4-dimethylphenyl)-2-methylpropan-1-amine
CID 115263613
N'-[2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]propane-1,3-diamine
CID 115197541
N'-[(4-tert-butyl-2-methylphenyl)methyl]butane-1,4-diamine
CID 115201234
5-[1-(3-aminopropylamino)-2-methylpropan-2-yl]-1,3-dihydrobenzimidazol-2-one
CID 115197598
N'-[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]-N-methylethane-1,2-diamine
CID 115196149
N'-[2-methyl-2-(2,4,5-trimethylphenyl)propyl]ethane-1,2-diamine
CID 115195619
2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]ethanethiol
CID 115224465

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]butane-1,4-diamine?
The IUPAC name of N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]butane-1,4-diamine (CID 115201587) is N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]butane-1,4-diamine.
What is the SMILES notation for N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]butane-1,4-diamine?
The canonical SMILES for N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]butane-1,4-diamine is Cc1ccc(C(C)(C)CNCCCCN)cc1C.
What is the InChIKey of N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]butane-1,4-diamine?
The InChIKey is QCVHLMJEJTUUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-13-7-8-15(11-14(13)2)16(3,4)12-18-10-6-5-9-17/h7-8,11,18H,5-6,9-10,12,17H2,1-4H3.
What are the key properties of N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]butane-1,4-diamine?
N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]butane-1,4-diamine has a molecular weight of 248.41 g/mol, XLogP of 2.91, 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]butane-1,4-diamine is sourced from PubChem (CID 115201587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).