N-tert-butyl-N'-ethyl-N'-(3-methylphenyl)propane-1,3-diamine

C16H28N2 — CID 61077284

IUPACN-tert-butyl-N'-ethyl-N'-(3-methylphenyl)propane-1,3-diamine
SMILESCCN(CCCNC(C)(C)C)c1cccc(C)c1
InChIInChI=1S/C16H28N2/c1-6-18(12-8-11-17-16(3,4)5)15-10-7-9-14(2)13-15/h7,9-10,13,17H,6,8,11-12H2,1-5H3
InChIKeyXPGMSTLKZKYGRU-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.60
Rot. Bonds6

About N-tert-butyl-N'-ethyl-N'-(3-methylphenyl)propane-1,3-diamine

N-tert-butyl-N'-ethyl-N'-(3-methylphenyl)propane-1,3-diamine (PubChem CID 61077284) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is N-tert-butyl-N'-ethyl-N'-(3-methylphenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN-tert-butyl-N'-ethyl-N'-(3-methylphenyl)propane-1,3-diamine
PubChem CID61077284
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN-tert-butyl-N'-ethyl-N'-(3-methylphenyl)propane-1,3-diamine
SMILESCCN(CCCNC(C)(C)C)c1cccc(C)c1
InChIInChI=1S/C16H28N2/c1-6-18(12-8-11-17-16(3,4)5)15-10-7-9-14(2)13-15/h7,9-10,13,17H,6,8,11-12H2,1-5H3
InChIKeyXPGMSTLKZKYGRU-UHFFFAOYSA-N
XLogP3.60
TPSA15.27 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 ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N'-diethyl-N,N'-bis(3-methylphenyl)propane-1,3-diamine
CID 57172568
N-tert-butyl-N'-ethyl-N'-(3-fluorophenyl)butane-1,4-diamine
CID 62428482
N,N'-diethyl-N,N'-bis(3-methylphenyl)hexane-1,6-diamine
CID 91719494
N-[2-(N-ethyl-3-methylanilino)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 62561635
ethane;2-(N-ethyl-3-methylanilino)ethanol
CID 142945476
N'-ethyl-N'-(3-methylphenyl)-N-propan-2-ylethane-1,2-diamine
CID 20811771
N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-ethyl-3-methylaniline
CID 91719512
1-[2-(N-ethyl-3-methylanilino)ethyl]-3-(3-hydroxypropyl)urea
CID 110892216
2-ethyl-2-(ethylamino)-5-(N-ethyl-3-methylanilino)pentan-1-ol
CID 106809347
N,N-dibutyl-3-methylaniline
CID 15332677
2-(N-ethylanilino)ethanol;2-(N-ethyl-3-methylanilino)ethanol
CID 67646691
1-N-ethyl-1-N-(3-methylphenyl)-4-N-propylhexane-1,4-diamine
CID 106799445

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N'-ethyl-N'-(3-methylphenyl)propane-1,3-diamine?
The IUPAC name of N-tert-butyl-N'-ethyl-N'-(3-methylphenyl)propane-1,3-diamine (CID 61077284) is N-tert-butyl-N'-ethyl-N'-(3-methylphenyl)propane-1,3-diamine.
What is the SMILES notation for N-tert-butyl-N'-ethyl-N'-(3-methylphenyl)propane-1,3-diamine?
The canonical SMILES for N-tert-butyl-N'-ethyl-N'-(3-methylphenyl)propane-1,3-diamine is CCN(CCCNC(C)(C)C)c1cccc(C)c1.
What is the InChIKey of N-tert-butyl-N'-ethyl-N'-(3-methylphenyl)propane-1,3-diamine?
The InChIKey is XPGMSTLKZKYGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-6-18(12-8-11-17-16(3,4)5)15-10-7-9-14(2)13-15/h7,9-10,13,17H,6,8,11-12H2,1-5H3.
What are the key properties of N-tert-butyl-N'-ethyl-N'-(3-methylphenyl)propane-1,3-diamine?
N-tert-butyl-N'-ethyl-N'-(3-methylphenyl)propane-1,3-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N'-ethyl-N'-(3-methylphenyl)propane-1,3-diamine is sourced from PubChem (CID 61077284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).