3-N-(4,4-dimethylpent-1-en-2-yl)-5-methyl-2-N-(2,4,4-trimethylpent-1-en-3-yl)hex-1-ene-2,3-diamine

C22H42N2 — CID 130373753

IUPAC3-N-(4,4-dimethylpent-1-en-2-yl)-5-methyl-2-N-(2,4,4-trimethylpent-1-en-3-yl)hex-1-ene-2,3-diamine
SMILESC=C(CC(C)(C)C)NC(CC(C)C)C(=C)NC(C(=C)C)C(C)(C)C
InChIInChI=1S/C22H42N2/c1-15(2)13-19(23-17(5)14-21(7,8)9)18(6)24-20(16(3)4)22(10,11)12/h15,19-20,23-24H,3,5-6,13-14H2,1-2,4,7-12H3
InChIKeyYBUUHJBASVYKBJ-UHFFFAOYSA-N
MW334.59 g/mol
LogP6.03
Rot. Bonds9

About 3-N-(4,4-dimethylpent-1-en-2-yl)-5-methyl-2-N-(2,4,4-trimethylpent-1-en-3-yl)hex-1-ene-2,3-diamine

3-N-(4,4-dimethylpent-1-en-2-yl)-5-methyl-2-N-(2,4,4-trimethylpent-1-en-3-yl)hex-1-ene-2,3-diamine (PubChem CID 130373753) has the molecular formula C22H42N2 and a molecular weight of 334.59 g/mol. Its IUPAC name is 3-N-(4,4-dimethylpent-1-en-2-yl)-5-methyl-2-N-(2,4,4-trimethylpent-1-en-3-yl)hex-1-ene-2,3-diamine.

Molecular Properties

Compound Name3-N-(4,4-dimethylpent-1-en-2-yl)-5-methyl-2-N-(2,4,4-trimethylpent-1-en-3-yl)hex-1-ene-2,3-diamine
PubChem CID130373753
Molecular FormulaC22H42N2
Molecular Weight334.59 g/mol
Exact Mass334.33
IUPAC Name3-N-(4,4-dimethylpent-1-en-2-yl)-5-methyl-2-N-(2,4,4-trimethylpent-1-en-3-yl)hex-1-ene-2,3-diamine
SMILESC=C(CC(C)(C)C)NC(CC(C)C)C(=C)NC(C(=C)C)C(C)(C)C
InChIInChI=1S/C22H42N2/c1-15(2)13-19(23-17(5)14-21(7,8)9)18(6)24-20(16(3)4)22(10,11)12/h15,19-20,23-24H,3,5-6,13-14H2,1-2,4,7-12H3
InChIKeyYBUUHJBASVYKBJ-UHFFFAOYSA-N
XLogP6.03
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.59
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-(4,4-dimethylpent-1-en-2-yl)-5-methyl-2-N-(2,4,4-trimethylpent-1-en-3-yl)hex-1-ene-2,3-diamine?
The IUPAC name of 3-N-(4,4-dimethylpent-1-en-2-yl)-5-methyl-2-N-(2,4,4-trimethylpent-1-en-3-yl)hex-1-ene-2,3-diamine (CID 130373753) is 3-N-(4,4-dimethylpent-1-en-2-yl)-5-methyl-2-N-(2,4,4-trimethylpent-1-en-3-yl)hex-1-ene-2,3-diamine.
What is the SMILES notation for 3-N-(4,4-dimethylpent-1-en-2-yl)-5-methyl-2-N-(2,4,4-trimethylpent-1-en-3-yl)hex-1-ene-2,3-diamine?
The canonical SMILES for 3-N-(4,4-dimethylpent-1-en-2-yl)-5-methyl-2-N-(2,4,4-trimethylpent-1-en-3-yl)hex-1-ene-2,3-diamine is C=C(CC(C)(C)C)NC(CC(C)C)C(=C)NC(C(=C)C)C(C)(C)C.
What is the InChIKey of 3-N-(4,4-dimethylpent-1-en-2-yl)-5-methyl-2-N-(2,4,4-trimethylpent-1-en-3-yl)hex-1-ene-2,3-diamine?
The InChIKey is YBUUHJBASVYKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2/c1-15(2)13-19(23-17(5)14-21(7,8)9)18(6)24-20(16(3)4)22(10,11)12/h15,19-20,23-24H,3,5-6,13-14H2,1-2,4,7-12H3.
What are the key properties of 3-N-(4,4-dimethylpent-1-en-2-yl)-5-methyl-2-N-(2,4,4-trimethylpent-1-en-3-yl)hex-1-ene-2,3-diamine?
3-N-(4,4-dimethylpent-1-en-2-yl)-5-methyl-2-N-(2,4,4-trimethylpent-1-en-3-yl)hex-1-ene-2,3-diamine has a molecular weight of 334.59 g/mol, XLogP of 6.03, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4,4-dimethylpent-1-en-2-yl)-5-methyl-2-N-(2,4,4-trimethylpent-1-en-3-yl)hex-1-ene-2,3-diamine is sourced from PubChem (CID 130373753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).