3-ethyl-5,5-dimethyl-4-propan-2-yl-6-prop-1-enylundecane-1,7-diamine

C21H44N2 — CID 123844052

IUPAC3-ethyl-5,5-dimethyl-4-propan-2-yl-6-prop-1-enylundecane-1,7-diamine
SMILESCC=CC(C(N)CCCC)C(C)(C)C(C(C)C)C(CC)CCN
InChIInChI=1S/C21H44N2/c1-8-11-13-19(23)18(12-9-2)21(6,7)20(16(4)5)17(10-3)14-15-22/h9,12,16-20H,8,10-11,13-15,22-23H2,1-7H3
InChIKeyMIIKIQWJQUZKIQ-UHFFFAOYSA-N
MW324.60 g/mol
LogP5.37
Rot. Bonds12

About 3-ethyl-5,5-dimethyl-4-propan-2-yl-6-prop-1-enylundecane-1,7-diamine

3-ethyl-5,5-dimethyl-4-propan-2-yl-6-prop-1-enylundecane-1,7-diamine (PubChem CID 123844052) has the molecular formula C21H44N2 and a molecular weight of 324.60 g/mol. Its IUPAC name is 3-ethyl-5,5-dimethyl-4-propan-2-yl-6-prop-1-enylundecane-1,7-diamine.

Molecular Properties

Compound Name3-ethyl-5,5-dimethyl-4-propan-2-yl-6-prop-1-enylundecane-1,7-diamine
PubChem CID123844052
Molecular FormulaC21H44N2
Molecular Weight324.60 g/mol
Exact Mass324.35
IUPAC Name3-ethyl-5,5-dimethyl-4-propan-2-yl-6-prop-1-enylundecane-1,7-diamine
SMILESCC=CC(C(N)CCCC)C(C)(C)C(C(C)C)C(CC)CCN
InChIInChI=1S/C21H44N2/c1-8-11-13-19(23)18(12-9-2)21(6,7)20(16(4)5)17(10-3)14-15-22/h9,12,16-20H,8,10-11,13-15,22-23H2,1-7H3
InChIKeyMIIKIQWJQUZKIQ-UHFFFAOYSA-N
XLogP5.37
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.60
LogP ≤ 55.37
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-ethyl-5,5-dimethyl-4-propan-2-yl-6-prop-1-enylundecane-1,7-diamine?
The IUPAC name of 3-ethyl-5,5-dimethyl-4-propan-2-yl-6-prop-1-enylundecane-1,7-diamine (CID 123844052) is 3-ethyl-5,5-dimethyl-4-propan-2-yl-6-prop-1-enylundecane-1,7-diamine.
What is the SMILES notation for 3-ethyl-5,5-dimethyl-4-propan-2-yl-6-prop-1-enylundecane-1,7-diamine?
The canonical SMILES for 3-ethyl-5,5-dimethyl-4-propan-2-yl-6-prop-1-enylundecane-1,7-diamine is CC=CC(C(N)CCCC)C(C)(C)C(C(C)C)C(CC)CCN.
What is the InChIKey of 3-ethyl-5,5-dimethyl-4-propan-2-yl-6-prop-1-enylundecane-1,7-diamine?
The InChIKey is MIIKIQWJQUZKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N2/c1-8-11-13-19(23)18(12-9-2)21(6,7)20(16(4)5)17(10-3)14-15-22/h9,12,16-20H,8,10-11,13-15,22-23H2,1-7H3.
What are the key properties of 3-ethyl-5,5-dimethyl-4-propan-2-yl-6-prop-1-enylundecane-1,7-diamine?
3-ethyl-5,5-dimethyl-4-propan-2-yl-6-prop-1-enylundecane-1,7-diamine has a molecular weight of 324.60 g/mol, XLogP of 5.37, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5,5-dimethyl-4-propan-2-yl-6-prop-1-enylundecane-1,7-diamine is sourced from PubChem (CID 123844052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).