N'-tert-butyl-N-[3-(3-methylphenyl)propyl]ethane-1,2-diamine

C16H28N2 — CID 113405357

IUPACN'-tert-butyl-N-[3-(3-methylphenyl)propyl]ethane-1,2-diamine
SMILESCc1cccc(CCCNCCNC(C)(C)C)c1
InChIInChI=1S/C16H28N2/c1-14-7-5-8-15(13-14)9-6-10-17-11-12-18-16(2,3)4/h5,7-8,13,17-18H,6,9-12H2,1-4H3
InChIKeyBKODJOQISCLUQK-UHFFFAOYSA-N
MW248.41 g/mol
LogP2.91
Rot. Bonds7

About N'-tert-butyl-N-[3-(3-methylphenyl)propyl]ethane-1,2-diamine

N'-tert-butyl-N-[3-(3-methylphenyl)propyl]ethane-1,2-diamine (PubChem CID 113405357) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is N'-tert-butyl-N-[3-(3-methylphenyl)propyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-tert-butyl-N-[3-(3-methylphenyl)propyl]ethane-1,2-diamine
PubChem CID113405357
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN'-tert-butyl-N-[3-(3-methylphenyl)propyl]ethane-1,2-diamine
SMILESCc1cccc(CCCNCCNC(C)(C)C)c1
InChIInChI=1S/C16H28N2/c1-14-7-5-8-15(13-14)9-6-10-17-11-12-18-16(2,3)4/h5,7-8,13,17-18H,6,9-12H2,1-4H3
InChIKeyBKODJOQISCLUQK-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N'-tert-butyl-N-[3-(3-methylphenyl)propyl]ethane-1,2-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'-tert-butyl-N-(4-phenylbutyl)ethane-1,2-diamine
CID 113405378
2-methyl-N-[3-(3-methylphenyl)propyl]propan-1-amine
CID 62367422
N-[3-(3-methylphenyl)propyl]aniline
CID 62365007
3-chloro-N-[2-(3-methylphenyl)ethyl]propan-1-amine
CID 115215880
N-[3-(3-methylphenyl)propyl]-2-phosphanylpropan-1-amine
CID 142861995
1-methyl-3-[8-(3-methylphenyl)octyl]benzene
CID 22920080
3-(3-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 144539851
5-[2-(3-methylphenyl)ethylamino]pentan-1-ol
CID 62315190
3,3,3-trifluoro-N-[2-(3-methylphenyl)ethyl]propan-1-amine
CID 64554820
N'-tert-butyl-N-(3-pyridin-3-ylpropyl)propane-1,3-diamine
CID 113410445
2-(3-methylphenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 55062468
N'-[2-[2-[(3-methylphenyl)methylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 69241095

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-[3-(3-methylphenyl)propyl]ethane-1,2-diamine?
The IUPAC name of N'-tert-butyl-N-[3-(3-methylphenyl)propyl]ethane-1,2-diamine (CID 113405357) is N'-tert-butyl-N-[3-(3-methylphenyl)propyl]ethane-1,2-diamine.
What is the SMILES notation for N'-tert-butyl-N-[3-(3-methylphenyl)propyl]ethane-1,2-diamine?
The canonical SMILES for N'-tert-butyl-N-[3-(3-methylphenyl)propyl]ethane-1,2-diamine is Cc1cccc(CCCNCCNC(C)(C)C)c1.
What is the InChIKey of N'-tert-butyl-N-[3-(3-methylphenyl)propyl]ethane-1,2-diamine?
The InChIKey is BKODJOQISCLUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-14-7-5-8-15(13-14)9-6-10-17-11-12-18-16(2,3)4/h5,7-8,13,17-18H,6,9-12H2,1-4H3.
What are the key properties of N'-tert-butyl-N-[3-(3-methylphenyl)propyl]ethane-1,2-diamine?
N'-tert-butyl-N-[3-(3-methylphenyl)propyl]ethane-1,2-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'-tert-butyl-N-[3-(3-methylphenyl)propyl]ethane-1,2-diamine is sourced from PubChem (CID 113405357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).