N-[(3E)-3-ethylidene-4,4-dimethylhexan-2-yl]-6,7-dimethylnonan-3-amine

C21H43N — CID 166865927

IUPACN-[(3E)-3-ethylidene-4,4-dimethylhexan-2-yl]-6,7-dimethylnonan-3-amine
SMILESC/C=C(/C(C)NC(CC)CCC(C)C(C)CC)C(C)(C)CC
InChIInChI=1S/C21H43N/c1-10-16(5)17(6)14-15-19(11-2)22-18(7)20(12-3)21(8,9)13-4/h12,16-19,22H,10-11,13-15H2,1-9H3/b20-12-
InChIKeyGBVOYBKTMZZBNB-NDENLUEZSA-N
MW309.58 g/mol
LogP6.59
Rot. Bonds11

About N-[(3E)-3-ethylidene-4,4-dimethylhexan-2-yl]-6,7-dimethylnonan-3-amine

N-[(3E)-3-ethylidene-4,4-dimethylhexan-2-yl]-6,7-dimethylnonan-3-amine (PubChem CID 166865927) has the molecular formula C21H43N and a molecular weight of 309.58 g/mol. Its IUPAC name is N-[(3E)-3-ethylidene-4,4-dimethylhexan-2-yl]-6,7-dimethylnonan-3-amine.

Molecular Properties

Compound NameN-[(3E)-3-ethylidene-4,4-dimethylhexan-2-yl]-6,7-dimethylnonan-3-amine
PubChem CID166865927
Molecular FormulaC21H43N
Molecular Weight309.58 g/mol
Exact Mass309.34
IUPAC NameN-[(3E)-3-ethylidene-4,4-dimethylhexan-2-yl]-6,7-dimethylnonan-3-amine
SMILESC/C=C(/C(C)NC(CC)CCC(C)C(C)CC)C(C)(C)CC
InChIInChI=1S/C21H43N/c1-10-16(5)17(6)14-15-19(11-2)22-18(7)20(12-3)21(8,9)13-4/h12,16-19,22H,10-11,13-15H2,1-9H3/b20-12-
InChIKeyGBVOYBKTMZZBNB-NDENLUEZSA-N
XLogP6.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.58
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(3E)-3-ethylidene-4,4-dimethylhexan-2-yl]-6,7-dimethylnonan-3-amine with MolForge

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Related Compounds

3,6,7-trimethylnon-2-ene
CID 123488713
tert-butyl N-[2-(3-methylpentan-2-ylamino)butyl]carbamate
CID 107251188
N-tert-butyl-2-(heptan-3-ylamino)propanamide
CID 115714332
N-(2,3-dimethylbut-3-en-2-yl)-6,7,9-trimethyldec-9-en-3-amine
CID 146312766
methyl (2S)-2-(heptan-3-ylamino)propanoate
CID 63944927
2,3,3,7,8-pentamethyldecane
CID 91370129
ethane;N,3,4-trimethylhexan-1-amine
CID 145138668
(3R)-3,4-dimethylheptane
CID 59819300
2-(1-carboxyethylamino)-3-methylpentanoic acid
CID 155253575
3,4,5,6-tetramethyloctan-4-ol
CID 121007351
tert-butyl N-[2-(1-hydroxypentan-3-ylamino)propyl]carbamate
CID 103391068
2-(1-cyclopropylbutan-2-ylamino)-N-(2-methylbutan-2-yl)propanamide
CID 63995136

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-3-ethylidene-4,4-dimethylhexan-2-yl]-6,7-dimethylnonan-3-amine?
The IUPAC name of N-[(3E)-3-ethylidene-4,4-dimethylhexan-2-yl]-6,7-dimethylnonan-3-amine (CID 166865927) is N-[(3E)-3-ethylidene-4,4-dimethylhexan-2-yl]-6,7-dimethylnonan-3-amine.
What is the SMILES notation for N-[(3E)-3-ethylidene-4,4-dimethylhexan-2-yl]-6,7-dimethylnonan-3-amine?
The canonical SMILES for N-[(3E)-3-ethylidene-4,4-dimethylhexan-2-yl]-6,7-dimethylnonan-3-amine is C/C=C(/C(C)NC(CC)CCC(C)C(C)CC)C(C)(C)CC.
What is the InChIKey of N-[(3E)-3-ethylidene-4,4-dimethylhexan-2-yl]-6,7-dimethylnonan-3-amine?
The InChIKey is GBVOYBKTMZZBNB-NDENLUEZSA-N. The full InChI is InChI=1S/C21H43N/c1-10-16(5)17(6)14-15-19(11-2)22-18(7)20(12-3)21(8,9)13-4/h12,16-19,22H,10-11,13-15H2,1-9H3/b20-12-.
What are the key properties of N-[(3E)-3-ethylidene-4,4-dimethylhexan-2-yl]-6,7-dimethylnonan-3-amine?
N-[(3E)-3-ethylidene-4,4-dimethylhexan-2-yl]-6,7-dimethylnonan-3-amine has a molecular weight of 309.58 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-ethylidene-4,4-dimethylhexan-2-yl]-6,7-dimethylnonan-3-amine is sourced from PubChem (CID 166865927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).