1-N-(2,2-dimethylpropyl)-7-methyl-1-N-propylundec-4-ene-1,10-diamine

C20H42N2 — CID 123814386

IUPAC1-N-(2,2-dimethylpropyl)-7-methyl-1-N-propylundec-4-ene-1,10-diamine
SMILESCCCN(CCCC=CCC(C)CCC(C)N)CC(C)(C)C
InChIInChI=1S/C20H42N2/c1-7-15-22(17-20(4,5)6)16-11-9-8-10-12-18(2)13-14-19(3)21/h8,10,18-19H,7,9,11-17,21H2,1-6H3
InChIKeyJKZRXWIRAWXXJM-UHFFFAOYSA-N
MW310.57 g/mol
LogP5.23
Rot. Bonds12

About 1-N-(2,2-dimethylpropyl)-7-methyl-1-N-propylundec-4-ene-1,10-diamine

1-N-(2,2-dimethylpropyl)-7-methyl-1-N-propylundec-4-ene-1,10-diamine (PubChem CID 123814386) has the molecular formula C20H42N2 and a molecular weight of 310.57 g/mol. Its IUPAC name is 1-N-(2,2-dimethylpropyl)-7-methyl-1-N-propylundec-4-ene-1,10-diamine.

Molecular Properties

Compound Name1-N-(2,2-dimethylpropyl)-7-methyl-1-N-propylundec-4-ene-1,10-diamine
PubChem CID123814386
Molecular FormulaC20H42N2
Molecular Weight310.57 g/mol
Exact Mass310.33
IUPAC Name1-N-(2,2-dimethylpropyl)-7-methyl-1-N-propylundec-4-ene-1,10-diamine
SMILESCCCN(CCCC=CCC(C)CCC(C)N)CC(C)(C)C
InChIInChI=1S/C20H42N2/c1-7-15-22(17-20(4,5)6)16-11-9-8-10-12-18(2)13-14-19(3)21/h8,10,18-19H,7,9,11-17,21H2,1-6H3
InChIKeyJKZRXWIRAWXXJM-UHFFFAOYSA-N
XLogP5.23
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.57
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2,2-dimethylpropyl)-7-methyl-1-N-propylundec-4-ene-1,10-diamine?
The IUPAC name of 1-N-(2,2-dimethylpropyl)-7-methyl-1-N-propylundec-4-ene-1,10-diamine (CID 123814386) is 1-N-(2,2-dimethylpropyl)-7-methyl-1-N-propylundec-4-ene-1,10-diamine.
What is the SMILES notation for 1-N-(2,2-dimethylpropyl)-7-methyl-1-N-propylundec-4-ene-1,10-diamine?
The canonical SMILES for 1-N-(2,2-dimethylpropyl)-7-methyl-1-N-propylundec-4-ene-1,10-diamine is CCCN(CCCC=CCC(C)CCC(C)N)CC(C)(C)C.
What is the InChIKey of 1-N-(2,2-dimethylpropyl)-7-methyl-1-N-propylundec-4-ene-1,10-diamine?
The InChIKey is JKZRXWIRAWXXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N2/c1-7-15-22(17-20(4,5)6)16-11-9-8-10-12-18(2)13-14-19(3)21/h8,10,18-19H,7,9,11-17,21H2,1-6H3.
What are the key properties of 1-N-(2,2-dimethylpropyl)-7-methyl-1-N-propylundec-4-ene-1,10-diamine?
1-N-(2,2-dimethylpropyl)-7-methyl-1-N-propylundec-4-ene-1,10-diamine has a molecular weight of 310.57 g/mol, XLogP of 5.23, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,2-dimethylpropyl)-7-methyl-1-N-propylundec-4-ene-1,10-diamine is sourced from PubChem (CID 123814386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).