2-[6-(2,3-dimethylbutyl)-2-(3-methylhexan-3-yl)-3-methylidene-2,4-dihydropyridin-1-yl]propan-1-amine

C22H42N2 — CID 123776920

IUPAC2-[6-(2,3-dimethylbutyl)-2-(3-methylhexan-3-yl)-3-methylidene-2,4-dihydropyridin-1-yl]propan-1-amine
SMILESC=C1CC=C(CC(C)C(C)C)N(C(C)CN)C1C(C)(CC)CCC
InChIInChI=1S/C22H42N2/c1-9-13-22(8,10-2)21-17(5)11-12-20(14-18(6)16(3)4)24(21)19(7)15-23/h12,16,18-19,21H,5,9-11,13-15,23H2,1-4,6-8H3
InChIKeyCYHDTXBPLURNKQ-UHFFFAOYSA-N
MW334.59 g/mol
LogP5.75
Rot. Bonds9

About 2-[6-(2,3-dimethylbutyl)-2-(3-methylhexan-3-yl)-3-methylidene-2,4-dihydropyridin-1-yl]propan-1-amine

2-[6-(2,3-dimethylbutyl)-2-(3-methylhexan-3-yl)-3-methylidene-2,4-dihydropyridin-1-yl]propan-1-amine (PubChem CID 123776920) has the molecular formula C22H42N2 and a molecular weight of 334.59 g/mol. Its IUPAC name is 2-[6-(2,3-dimethylbutyl)-2-(3-methylhexan-3-yl)-3-methylidene-2,4-dihydropyridin-1-yl]propan-1-amine.

Molecular Properties

Compound Name2-[6-(2,3-dimethylbutyl)-2-(3-methylhexan-3-yl)-3-methylidene-2,4-dihydropyridin-1-yl]propan-1-amine
PubChem CID123776920
Molecular FormulaC22H42N2
Molecular Weight334.59 g/mol
Exact Mass334.33
IUPAC Name2-[6-(2,3-dimethylbutyl)-2-(3-methylhexan-3-yl)-3-methylidene-2,4-dihydropyridin-1-yl]propan-1-amine
SMILESC=C1CC=C(CC(C)C(C)C)N(C(C)CN)C1C(C)(CC)CCC
InChIInChI=1S/C22H42N2/c1-9-13-22(8,10-2)21-17(5)11-12-20(14-18(6)16(3)4)24(21)19(7)15-23/h12,16,18-19,21H,5,9-11,13-15,23H2,1-4,6-8H3
InChIKeyCYHDTXBPLURNKQ-UHFFFAOYSA-N
XLogP5.75
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.59
LogP ≤ 55.75
H-Bond Donors ≤ 51
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 2-[6-(2,3-dimethylbutyl)-2-(3-methylhexan-3-yl)-3-methylidene-2,4-dihydropyridin-1-yl]propan-1-amine?
The IUPAC name of 2-[6-(2,3-dimethylbutyl)-2-(3-methylhexan-3-yl)-3-methylidene-2,4-dihydropyridin-1-yl]propan-1-amine (CID 123776920) is 2-[6-(2,3-dimethylbutyl)-2-(3-methylhexan-3-yl)-3-methylidene-2,4-dihydropyridin-1-yl]propan-1-amine.
What is the SMILES notation for 2-[6-(2,3-dimethylbutyl)-2-(3-methylhexan-3-yl)-3-methylidene-2,4-dihydropyridin-1-yl]propan-1-amine?
The canonical SMILES for 2-[6-(2,3-dimethylbutyl)-2-(3-methylhexan-3-yl)-3-methylidene-2,4-dihydropyridin-1-yl]propan-1-amine is C=C1CC=C(CC(C)C(C)C)N(C(C)CN)C1C(C)(CC)CCC.
What is the InChIKey of 2-[6-(2,3-dimethylbutyl)-2-(3-methylhexan-3-yl)-3-methylidene-2,4-dihydropyridin-1-yl]propan-1-amine?
The InChIKey is CYHDTXBPLURNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2/c1-9-13-22(8,10-2)21-17(5)11-12-20(14-18(6)16(3)4)24(21)19(7)15-23/h12,16,18-19,21H,5,9-11,13-15,23H2,1-4,6-8H3.
What are the key properties of 2-[6-(2,3-dimethylbutyl)-2-(3-methylhexan-3-yl)-3-methylidene-2,4-dihydropyridin-1-yl]propan-1-amine?
2-[6-(2,3-dimethylbutyl)-2-(3-methylhexan-3-yl)-3-methylidene-2,4-dihydropyridin-1-yl]propan-1-amine has a molecular weight of 334.59 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,3-dimethylbutyl)-2-(3-methylhexan-3-yl)-3-methylidene-2,4-dihydropyridin-1-yl]propan-1-amine is sourced from PubChem (CID 123776920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).