3-N-tert-butyl-2-N-(2,2-dimethyl-3-methylideneoctan-4-yl)-4-methylpent-1-ene-2,3-diamine

C21H42N2 — CID 129103619

IUPAC3-N-tert-butyl-2-N-(2,2-dimethyl-3-methylideneoctan-4-yl)-4-methylpent-1-ene-2,3-diamine
SMILESC=C(NC(CCCC)C(=C)C(C)(C)C)C(NC(C)(C)C)C(C)C
InChIInChI=1S/C21H42N2/c1-12-13-14-18(16(4)20(6,7)8)22-17(5)19(15(2)3)23-21(9,10)11/h15,18-19,22-23H,4-5,12-14H2,1-3,6-11H3
InChIKeyYDSRKTNRLSXSEB-UHFFFAOYSA-N
MW322.58 g/mol
LogP5.66
Rot. Bonds9

About 3-N-tert-butyl-2-N-(2,2-dimethyl-3-methylideneoctan-4-yl)-4-methylpent-1-ene-2,3-diamine

3-N-tert-butyl-2-N-(2,2-dimethyl-3-methylideneoctan-4-yl)-4-methylpent-1-ene-2,3-diamine (PubChem CID 129103619) has the molecular formula C21H42N2 and a molecular weight of 322.58 g/mol. Its IUPAC name is 3-N-tert-butyl-2-N-(2,2-dimethyl-3-methylideneoctan-4-yl)-4-methylpent-1-ene-2,3-diamine.

Molecular Properties

Compound Name3-N-tert-butyl-2-N-(2,2-dimethyl-3-methylideneoctan-4-yl)-4-methylpent-1-ene-2,3-diamine
PubChem CID129103619
Molecular FormulaC21H42N2
Molecular Weight322.58 g/mol
Exact Mass322.33
IUPAC Name3-N-tert-butyl-2-N-(2,2-dimethyl-3-methylideneoctan-4-yl)-4-methylpent-1-ene-2,3-diamine
SMILESC=C(NC(CCCC)C(=C)C(C)(C)C)C(NC(C)(C)C)C(C)C
InChIInChI=1S/C21H42N2/c1-12-13-14-18(16(4)20(6,7)8)22-17(5)19(15(2)3)23-21(9,10)11/h15,18-19,22-23H,4-5,12-14H2,1-3,6-11H3
InChIKeyYDSRKTNRLSXSEB-UHFFFAOYSA-N
XLogP5.66
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 55.66
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-tert-butyl-2-N-(2,2-dimethyl-3-methylideneoctan-4-yl)-4-methylpent-1-ene-2,3-diamine?
The IUPAC name of 3-N-tert-butyl-2-N-(2,2-dimethyl-3-methylideneoctan-4-yl)-4-methylpent-1-ene-2,3-diamine (CID 129103619) is 3-N-tert-butyl-2-N-(2,2-dimethyl-3-methylideneoctan-4-yl)-4-methylpent-1-ene-2,3-diamine.
What is the SMILES notation for 3-N-tert-butyl-2-N-(2,2-dimethyl-3-methylideneoctan-4-yl)-4-methylpent-1-ene-2,3-diamine?
The canonical SMILES for 3-N-tert-butyl-2-N-(2,2-dimethyl-3-methylideneoctan-4-yl)-4-methylpent-1-ene-2,3-diamine is C=C(NC(CCCC)C(=C)C(C)(C)C)C(NC(C)(C)C)C(C)C.
What is the InChIKey of 3-N-tert-butyl-2-N-(2,2-dimethyl-3-methylideneoctan-4-yl)-4-methylpent-1-ene-2,3-diamine?
The InChIKey is YDSRKTNRLSXSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2/c1-12-13-14-18(16(4)20(6,7)8)22-17(5)19(15(2)3)23-21(9,10)11/h15,18-19,22-23H,4-5,12-14H2,1-3,6-11H3.
What are the key properties of 3-N-tert-butyl-2-N-(2,2-dimethyl-3-methylideneoctan-4-yl)-4-methylpent-1-ene-2,3-diamine?
3-N-tert-butyl-2-N-(2,2-dimethyl-3-methylideneoctan-4-yl)-4-methylpent-1-ene-2,3-diamine has a molecular weight of 322.58 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-tert-butyl-2-N-(2,2-dimethyl-3-methylideneoctan-4-yl)-4-methylpent-1-ene-2,3-diamine is sourced from PubChem (CID 129103619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).