ethane;N-propan-2-yl-N-[3-(propan-2-ylideneamino)buta-1,3-dien-2-yl]ethanimidamide

C14H27N3 — CID 143928124

IUPACethane;N-propan-2-yl-N-[3-(propan-2-ylideneamino)buta-1,3-dien-2-yl]ethanimidamide
SMILESCC.[H]/N=C(\C)N(C(=C)C(=C)N=C(C)C)C(C)C
InChIInChI=1S/C12H21N3.C2H6/c1-8(2)14-10(5)11(6)15(9(3)4)12(7)13;1-2/h9,13H,5-6H2,1-4,7H3;1-2H3/b13-12+;
InChIKeyVYMCKJMUVZBDGL-UEIGIMKUSA-N
MW237.39 g/mol
LogP4.23
Rot. Bonds4

About ethane;N-propan-2-yl-N-[3-(propan-2-ylideneamino)buta-1,3-dien-2-yl]ethanimidamide

ethane;N-propan-2-yl-N-[3-(propan-2-ylideneamino)buta-1,3-dien-2-yl]ethanimidamide (PubChem CID 143928124) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is ethane;N-propan-2-yl-N-[3-(propan-2-ylideneamino)buta-1,3-dien-2-yl]ethanimidamide.

Molecular Properties

Compound Nameethane;N-propan-2-yl-N-[3-(propan-2-ylideneamino)buta-1,3-dien-2-yl]ethanimidamide
PubChem CID143928124
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Nameethane;N-propan-2-yl-N-[3-(propan-2-ylideneamino)buta-1,3-dien-2-yl]ethanimidamide
SMILESCC.[H]/N=C(\C)N(C(=C)C(=C)N=C(C)C)C(C)C
InChIInChI=1S/C12H21N3.C2H6/c1-8(2)14-10(5)11(6)15(9(3)4)12(7)13;1-2/h9,13H,5-6H2,1-4,7H3;1-2H3/b13-12+;
InChIKeyVYMCKJMUVZBDGL-UEIGIMKUSA-N
XLogP4.23
TPSA39.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

CID 170953698
CID 170953698
2,4-dimethylpent-1-en-3-imine;ethane
CID 156721750
2,4-dimethylpent-1-en-3-imine
CID 91148130
N'-methyl-N-propan-2-yl-N-prop-1-en-2-ylethanimidamide
CID 123367208
3-methylbutan-2-imine
CID 20811318
N-methyl-N-[1-(methylamino)ethyl]ethanimidamide
CID 146392656
2-[ethanimidoyl(methyl)amino]propanoic acid
CID 59020920
ethane;1-methyl-3-methylidene-1-[(2S)-pentan-2-yl]guanidine;2-methylprop-1-ene
CID 143987193
N-pentyl-N-propan-2-ylethanimidamide
CID 63173308
N-[1-(dimethylamino)ethylidene]ethanimidamide
CID 88533812
2-N,5-dimethylhexane-2,4-diimine
CID 123840762
(Z)-4-N-propan-2-ylidenebut-3-ene-2,4-diimine
CID 130413517

Frequently Asked Questions

What is the IUPAC name of ethane;N-propan-2-yl-N-[3-(propan-2-ylideneamino)buta-1,3-dien-2-yl]ethanimidamide?
The IUPAC name of ethane;N-propan-2-yl-N-[3-(propan-2-ylideneamino)buta-1,3-dien-2-yl]ethanimidamide (CID 143928124) is ethane;N-propan-2-yl-N-[3-(propan-2-ylideneamino)buta-1,3-dien-2-yl]ethanimidamide.
What is the SMILES notation for ethane;N-propan-2-yl-N-[3-(propan-2-ylideneamino)buta-1,3-dien-2-yl]ethanimidamide?
The canonical SMILES for ethane;N-propan-2-yl-N-[3-(propan-2-ylideneamino)buta-1,3-dien-2-yl]ethanimidamide is CC.[H]/N=C(\C)N(C(=C)C(=C)N=C(C)C)C(C)C.
What is the InChIKey of ethane;N-propan-2-yl-N-[3-(propan-2-ylideneamino)buta-1,3-dien-2-yl]ethanimidamide?
The InChIKey is VYMCKJMUVZBDGL-UEIGIMKUSA-N. The full InChI is InChI=1S/C12H21N3.C2H6/c1-8(2)14-10(5)11(6)15(9(3)4)12(7)13;1-2/h9,13H,5-6H2,1-4,7H3;1-2H3/b13-12+;.
What are the key properties of ethane;N-propan-2-yl-N-[3-(propan-2-ylideneamino)buta-1,3-dien-2-yl]ethanimidamide?
ethane;N-propan-2-yl-N-[3-(propan-2-ylideneamino)buta-1,3-dien-2-yl]ethanimidamide has a molecular weight of 237.39 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-propan-2-yl-N-[3-(propan-2-ylideneamino)buta-1,3-dien-2-yl]ethanimidamide is sourced from PubChem (CID 143928124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).