3-methyl-4-N-[3-(2-methylpropyl)hexa-3,5-dien-2-yl]nonane-1,4-diamine

C20H40N2 — CID 91284620

IUPAC3-methyl-4-N-[3-(2-methylpropyl)hexa-3,5-dien-2-yl]nonane-1,4-diamine
SMILESC=CC=C(CC(C)C)C(C)NC(CCCCC)C(C)CCN
InChIInChI=1S/C20H40N2/c1-7-9-10-12-20(17(5)13-14-21)22-18(6)19(11-8-2)15-16(3)4/h8,11,16-18,20,22H,2,7,9-10,12-15,21H2,1,3-6H3
InChIKeyXLXRZRCVKYWYCG-UHFFFAOYSA-N
MW308.55 g/mol
LogP5.06
Rot. Bonds13

About 3-methyl-4-N-[3-(2-methylpropyl)hexa-3,5-dien-2-yl]nonane-1,4-diamine

3-methyl-4-N-[3-(2-methylpropyl)hexa-3,5-dien-2-yl]nonane-1,4-diamine (PubChem CID 91284620) has the molecular formula C20H40N2 and a molecular weight of 308.55 g/mol. Its IUPAC name is 3-methyl-4-N-[3-(2-methylpropyl)hexa-3,5-dien-2-yl]nonane-1,4-diamine.

Molecular Properties

Compound Name3-methyl-4-N-[3-(2-methylpropyl)hexa-3,5-dien-2-yl]nonane-1,4-diamine
PubChem CID91284620
Molecular FormulaC20H40N2
Molecular Weight308.55 g/mol
Exact Mass308.32
IUPAC Name3-methyl-4-N-[3-(2-methylpropyl)hexa-3,5-dien-2-yl]nonane-1,4-diamine
SMILESC=CC=C(CC(C)C)C(C)NC(CCCCC)C(C)CCN
InChIInChI=1S/C20H40N2/c1-7-9-10-12-20(17(5)13-14-21)22-18(6)19(11-8-2)15-16(3)4/h8,11,16-18,20,22H,2,7,9-10,12-15,21H2,1,3-6H3
InChIKeyXLXRZRCVKYWYCG-UHFFFAOYSA-N
XLogP5.06
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.55
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-N-[3-(2-methylpropyl)hexa-3,5-dien-2-yl]nonane-1,4-diamine?
The IUPAC name of 3-methyl-4-N-[3-(2-methylpropyl)hexa-3,5-dien-2-yl]nonane-1,4-diamine (CID 91284620) is 3-methyl-4-N-[3-(2-methylpropyl)hexa-3,5-dien-2-yl]nonane-1,4-diamine.
What is the SMILES notation for 3-methyl-4-N-[3-(2-methylpropyl)hexa-3,5-dien-2-yl]nonane-1,4-diamine?
The canonical SMILES for 3-methyl-4-N-[3-(2-methylpropyl)hexa-3,5-dien-2-yl]nonane-1,4-diamine is C=CC=C(CC(C)C)C(C)NC(CCCCC)C(C)CCN.
What is the InChIKey of 3-methyl-4-N-[3-(2-methylpropyl)hexa-3,5-dien-2-yl]nonane-1,4-diamine?
The InChIKey is XLXRZRCVKYWYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2/c1-7-9-10-12-20(17(5)13-14-21)22-18(6)19(11-8-2)15-16(3)4/h8,11,16-18,20,22H,2,7,9-10,12-15,21H2,1,3-6H3.
What are the key properties of 3-methyl-4-N-[3-(2-methylpropyl)hexa-3,5-dien-2-yl]nonane-1,4-diamine?
3-methyl-4-N-[3-(2-methylpropyl)hexa-3,5-dien-2-yl]nonane-1,4-diamine has a molecular weight of 308.55 g/mol, XLogP of 5.06, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-N-[3-(2-methylpropyl)hexa-3,5-dien-2-yl]nonane-1,4-diamine is sourced from PubChem (CID 91284620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).