3-N-(4-tert-butyl-2-methylphenyl)-3-methylbutane-1,3-diamine

C16H28N2 — CID 115134478

IUPAC3-N-(4-tert-butyl-2-methylphenyl)-3-methylbutane-1,3-diamine
SMILESCc1cc(C(C)(C)C)ccc1NC(C)(C)CCN
InChIInChI=1S/C16H28N2/c1-12-11-13(15(2,3)4)7-8-14(12)18-16(5,6)9-10-17/h7-8,11,18H,9-10,17H2,1-6H3
InChIKeyIFSDBBAGFGSKJE-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.83
Rot. Bonds4

About 3-N-(4-tert-butyl-2-methylphenyl)-3-methylbutane-1,3-diamine

3-N-(4-tert-butyl-2-methylphenyl)-3-methylbutane-1,3-diamine (PubChem CID 115134478) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 3-N-(4-tert-butyl-2-methylphenyl)-3-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-tert-butyl-2-methylphenyl)-3-methylbutane-1,3-diamine
PubChem CID115134478
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name3-N-(4-tert-butyl-2-methylphenyl)-3-methylbutane-1,3-diamine
SMILESCc1cc(C(C)(C)C)ccc1NC(C)(C)CCN
InChIInChI=1S/C16H28N2/c1-12-11-13(15(2,3)4)7-8-14(12)18-16(5,6)9-10-17/h7-8,11,18H,9-10,17H2,1-6H3
InChIKeyIFSDBBAGFGSKJE-UHFFFAOYSA-N
XLogP3.83
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-tert-butyl-2-methylanilino)-2-methylpropan-1-ol
CID 115133167
3-N-(4,5-dimethoxy-2-methylphenyl)-3-methylbutane-1,3-diamine
CID 115134461
3-methyl-3-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,3-diamine
CID 115134462
N-(bromomethyl)-4-tert-butyl-2-methylaniline
CID 115261604
2-amino-N-(4-tert-butyl-2-methylphenyl)acetamide
CID 82494146
3-N-(2,5-dimethoxy-4-methylphenyl)-3-methylbutane-1,3-diamine
CID 115134457
1-N-(4-tert-butyl-2-methylphenyl)propane-1,2-diamine
CID 115196315
3-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,3-diamine
CID 115134471
3-(4-tert-butyl-2-methylanilino)propane-1-thiol
CID 115224636
2-methyl-N-(2-methylpentan-2-yl)-4-nitroaniline
CID 113471807
3-amino-1-(5-tert-butyl-2-methylphenyl)propan-1-ol
CID 82048901
2-(4-tert-butyl-2-methylphenyl)-2-methylpropan-1-amine
CID 82472490

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-tert-butyl-2-methylphenyl)-3-methylbutane-1,3-diamine?
The IUPAC name of 3-N-(4-tert-butyl-2-methylphenyl)-3-methylbutane-1,3-diamine (CID 115134478) is 3-N-(4-tert-butyl-2-methylphenyl)-3-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N-(4-tert-butyl-2-methylphenyl)-3-methylbutane-1,3-diamine?
The canonical SMILES for 3-N-(4-tert-butyl-2-methylphenyl)-3-methylbutane-1,3-diamine is Cc1cc(C(C)(C)C)ccc1NC(C)(C)CCN.
What is the InChIKey of 3-N-(4-tert-butyl-2-methylphenyl)-3-methylbutane-1,3-diamine?
The InChIKey is IFSDBBAGFGSKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-12-11-13(15(2,3)4)7-8-14(12)18-16(5,6)9-10-17/h7-8,11,18H,9-10,17H2,1-6H3.
What are the key properties of 3-N-(4-tert-butyl-2-methylphenyl)-3-methylbutane-1,3-diamine?
3-N-(4-tert-butyl-2-methylphenyl)-3-methylbutane-1,3-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-tert-butyl-2-methylphenyl)-3-methylbutane-1,3-diamine is sourced from PubChem (CID 115134478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).