N'-tert-butyl-1-(4-methylphenyl)-N'-prop-2-enylethane-1,2-diamine

C16H26N2 — CID 114172181

IUPACN'-tert-butyl-1-(4-methylphenyl)-N'-prop-2-enylethane-1,2-diamine
SMILESC=CCN(CC(N)c1ccc(C)cc1)C(C)(C)C
InChIInChI=1S/C16H26N2/c1-6-11-18(16(3,4)5)12-15(17)14-9-7-13(2)8-10-14/h6-10,15H,1,11-12,17H2,2-5H3
InChIKeyXUMFWSJCCOHQIY-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.28
Rot. Bonds5

About N'-tert-butyl-1-(4-methylphenyl)-N'-prop-2-enylethane-1,2-diamine

N'-tert-butyl-1-(4-methylphenyl)-N'-prop-2-enylethane-1,2-diamine (PubChem CID 114172181) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is N'-tert-butyl-1-(4-methylphenyl)-N'-prop-2-enylethane-1,2-diamine.

Molecular Properties

Compound NameN'-tert-butyl-1-(4-methylphenyl)-N'-prop-2-enylethane-1,2-diamine
PubChem CID114172181
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC NameN'-tert-butyl-1-(4-methylphenyl)-N'-prop-2-enylethane-1,2-diamine
SMILESC=CCN(CC(N)c1ccc(C)cc1)C(C)(C)C
InChIInChI=1S/C16H26N2/c1-6-11-18(16(3,4)5)12-15(17)14-9-7-13(2)8-10-14/h6-10,15H,1,11-12,17H2,2-5H3
InChIKeyXUMFWSJCCOHQIY-UHFFFAOYSA-N
XLogP3.28
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-N',N'-bis(prop-2-enyl)propane-1,3-diamine
CID 62618903
N'-(3,3-dimethylbutan-2-yl)-N'-methyl-1-(4-methylphenyl)ethane-1,2-diamine
CID 55011123
4-[4-[tert-butyl(prop-2-enyl)amino]butan-2-yl]aniline
CID 104501779
N'-methyl-1-(4-methylphenyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 60892131
3,3-dimethyl-1-(4-methylphenyl)butan-1-amine;hydrochloride
CID 86263009
(1S)-1-(4-methylphenyl)propan-1-amine
CID 7028357
1-(4-tert-butylphenyl)but-3-en-1-amine
CID 112693451
ethane;1-(4-methylphenyl)propan-1-amine
CID 142982263
2-[[3-amino-3-(4-methylphenyl)propyl]-methylamino]-2-methylpropan-1-ol
CID 113476393
(1R)-2,2-dimethyl-1-(4-methylphenyl)butan-1-amine
CID 145315070
N'-[2-amino-2-(4-methylphenyl)ethyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102992533
N'-[2-amino-2-(4-methylphenyl)ethyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63695196

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-1-(4-methylphenyl)-N'-prop-2-enylethane-1,2-diamine?
The IUPAC name of N'-tert-butyl-1-(4-methylphenyl)-N'-prop-2-enylethane-1,2-diamine (CID 114172181) is N'-tert-butyl-1-(4-methylphenyl)-N'-prop-2-enylethane-1,2-diamine.
What is the SMILES notation for N'-tert-butyl-1-(4-methylphenyl)-N'-prop-2-enylethane-1,2-diamine?
The canonical SMILES for N'-tert-butyl-1-(4-methylphenyl)-N'-prop-2-enylethane-1,2-diamine is C=CCN(CC(N)c1ccc(C)cc1)C(C)(C)C.
What is the InChIKey of N'-tert-butyl-1-(4-methylphenyl)-N'-prop-2-enylethane-1,2-diamine?
The InChIKey is XUMFWSJCCOHQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-6-11-18(16(3,4)5)12-15(17)14-9-7-13(2)8-10-14/h6-10,15H,1,11-12,17H2,2-5H3.
What are the key properties of N'-tert-butyl-1-(4-methylphenyl)-N'-prop-2-enylethane-1,2-diamine?
N'-tert-butyl-1-(4-methylphenyl)-N'-prop-2-enylethane-1,2-diamine has a molecular weight of 246.40 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-1-(4-methylphenyl)-N'-prop-2-enylethane-1,2-diamine is sourced from PubChem (CID 114172181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).