N-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine

C20H40N2 — CID 170027354

IUPACN-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine
SMILESC=CCCCCC(C)C(=C)NCCCCCCCCNCC
InChIInChI=1S/C20H40N2/c1-5-7-8-13-16-19(3)20(4)22-18-15-12-10-9-11-14-17-21-6-2/h5,19,21-22H,1,4,6-18H2,2-3H3
InChIKeyGADMMIKXJLQRGA-UHFFFAOYSA-N
MW308.55 g/mol
LogP5.42
Rot. Bonds17

About N-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine

N-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine (PubChem CID 170027354) has the molecular formula C20H40N2 and a molecular weight of 308.55 g/mol. Its IUPAC name is N-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine.

Molecular Properties

Compound NameN-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine
PubChem CID170027354
Molecular FormulaC20H40N2
Molecular Weight308.55 g/mol
Exact Mass308.32
IUPAC NameN-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine
SMILESC=CCCCCC(C)C(=C)NCCCCCCCCNCC
InChIInChI=1S/C20H40N2/c1-5-7-8-13-16-19(3)20(4)22-18-15-12-10-9-11-14-17-21-6-2/h5,19,21-22H,1,4,6-18H2,2-3H3
InChIKeyGADMMIKXJLQRGA-UHFFFAOYSA-N
XLogP5.42
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.55
LogP ≤ 55.42
H-Bond Donors ≤ 52
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 N-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine?
The IUPAC name of N-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine (CID 170027354) is N-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine.
What is the SMILES notation for N-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine?
The canonical SMILES for N-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine is C=CCCCCC(C)C(=C)NCCCCCCCCNCC.
What is the InChIKey of N-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine?
The InChIKey is GADMMIKXJLQRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2/c1-5-7-8-13-16-19(3)20(4)22-18-15-12-10-9-11-14-17-21-6-2/h5,19,21-22H,1,4,6-18H2,2-3H3.
What are the key properties of N-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine?
N-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine has a molecular weight of 308.55 g/mol, XLogP of 5.42, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine is sourced from PubChem (CID 170027354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).