1-(4-tert-butylphenyl)-N'-ethyl-N,N-dimethylethane-1,2-diamine

C16H28N2 — CID 116905850

IUPAC1-(4-tert-butylphenyl)-N'-ethyl-N,N-dimethylethane-1,2-diamine
SMILESCCNCC(c1ccc(C(C)(C)C)cc1)N(C)C
InChIInChI=1S/C16H28N2/c1-7-17-12-15(18(5)6)13-8-10-14(11-9-13)16(2,3)4/h8-11,15,17H,7,12H2,1-6H3
InChIKeyXHYRZCSGUSQPCF-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.20
Rot. Bonds5

About 1-(4-tert-butylphenyl)-N'-ethyl-N,N-dimethylethane-1,2-diamine

1-(4-tert-butylphenyl)-N'-ethyl-N,N-dimethylethane-1,2-diamine (PubChem CID 116905850) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-N'-ethyl-N,N-dimethylethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-N'-ethyl-N,N-dimethylethane-1,2-diamine
PubChem CID116905850
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name1-(4-tert-butylphenyl)-N'-ethyl-N,N-dimethylethane-1,2-diamine
SMILESCCNCC(c1ccc(C(C)(C)C)cc1)N(C)C
InChIInChI=1S/C16H28N2/c1-7-17-12-15(18(5)6)13-8-10-14(11-9-13)16(2,3)4/h8-11,15,17H,7,12H2,1-6H3
InChIKeyXHYRZCSGUSQPCF-UHFFFAOYSA-N
XLogP3.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-N'-ethyl-N,N-dimethylethane-1,2-diamine?
The IUPAC name of 1-(4-tert-butylphenyl)-N'-ethyl-N,N-dimethylethane-1,2-diamine (CID 116905850) is 1-(4-tert-butylphenyl)-N'-ethyl-N,N-dimethylethane-1,2-diamine.
What is the SMILES notation for 1-(4-tert-butylphenyl)-N'-ethyl-N,N-dimethylethane-1,2-diamine?
The canonical SMILES for 1-(4-tert-butylphenyl)-N'-ethyl-N,N-dimethylethane-1,2-diamine is CCNCC(c1ccc(C(C)(C)C)cc1)N(C)C.
What is the InChIKey of 1-(4-tert-butylphenyl)-N'-ethyl-N,N-dimethylethane-1,2-diamine?
The InChIKey is XHYRZCSGUSQPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-7-17-12-15(18(5)6)13-8-10-14(11-9-13)16(2,3)4/h8-11,15,17H,7,12H2,1-6H3.
What are the key properties of 1-(4-tert-butylphenyl)-N'-ethyl-N,N-dimethylethane-1,2-diamine?
1-(4-tert-butylphenyl)-N'-ethyl-N,N-dimethylethane-1,2-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-N'-ethyl-N,N-dimethylethane-1,2-diamine is sourced from PubChem (CID 116905850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).