1-(4-tert-butylphenyl)-2-propan-2-ylpropane-1,3-diamine

C16H28N2 — CID 116945713

IUPAC1-(4-tert-butylphenyl)-2-propan-2-ylpropane-1,3-diamine
SMILESCC(C)C(CN)C(N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H28N2/c1-11(2)14(10-17)15(18)12-6-8-13(9-7-12)16(3,4)5/h6-9,11,14-15H,10,17-18H2,1-5H3
InChIKeyROJPNRJXJNLSAM-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.21
Rot. Bonds4

About 1-(4-tert-butylphenyl)-2-propan-2-ylpropane-1,3-diamine

1-(4-tert-butylphenyl)-2-propan-2-ylpropane-1,3-diamine (PubChem CID 116945713) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-propan-2-ylpropane-1,3-diamine
PubChem CID116945713
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name1-(4-tert-butylphenyl)-2-propan-2-ylpropane-1,3-diamine
SMILESCC(C)C(CN)C(N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H28N2/c1-11(2)14(10-17)15(18)12-6-8-13(9-7-12)16(3,4)5/h6-9,11,14-15H,10,17-18H2,1-5H3
InChIKeyROJPNRJXJNLSAM-UHFFFAOYSA-N
XLogP3.21
TPSA52.04 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 ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butylphenyl)propane-1,2-diamine
CID 20546388
(1S)-1-(4-tert-butylphenyl)-2,2-difluoroethanamine;hydrochloride
CID 171246982
1-(4-tert-butylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine
CID 103309519
(1R,2S)-1-amino-1-(4-tert-butylphenyl)-3,3-dimethylbutan-2-ol
CID 171161092
1-(3-methylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 116945810
(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 71134587
1-tert-butyl-4-[2-(4-tert-butylphenyl)-1,2-difluoroethyl]benzene
CID 58671895
3-[(4-tert-butylphenyl)methyl]-4-methylpentan-2-amine
CID 63401736
2-(4-tert-butylphenyl)-3-phenylbutan-1-amine
CID 82140242
(1S,2R)-1-amino-1-(4-tert-butylphenyl)-4-methylpentan-2-ol;hydrochloride
CID 171162521
1-(4-tert-butylphenyl)-N,N,3-trimethylbutane-1,4-diamine
CID 116905440
(2R)-2-amino-2-(4-tert-butylphenyl)ethanol
CID 55278122

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-propan-2-ylpropane-1,3-diamine?
The IUPAC name of 1-(4-tert-butylphenyl)-2-propan-2-ylpropane-1,3-diamine (CID 116945713) is 1-(4-tert-butylphenyl)-2-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-propan-2-ylpropane-1,3-diamine is CC(C)C(CN)C(N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-propan-2-ylpropane-1,3-diamine?
The InChIKey is ROJPNRJXJNLSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-11(2)14(10-17)15(18)12-6-8-13(9-7-12)16(3,4)5/h6-9,11,14-15H,10,17-18H2,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-propan-2-ylpropane-1,3-diamine?
1-(4-tert-butylphenyl)-2-propan-2-ylpropane-1,3-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 116945713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).