N-[(3Z)-3-tert-butylpenta-1,3-dien-2-yl]propan-2-imine

C12H21N — CID 132235320

IUPACN-[(3Z)-3-tert-butylpenta-1,3-dien-2-yl]propan-2-imine
SMILESC/C=C(\C(=C)N=C(C)C)/C(C)(C)C
InChIInChI=1S/C12H21N/c1-8-11(12(5,6)7)10(4)13-9(2)3/h8H,4H2,1-3,5-7H3/b11-8+
InChIKeyYYYVNHJVRATABV-DHZHZOJOSA-N
MW179.30 g/mol
LogP3.70
Rot. Bonds3

About N-[(3Z)-3-tert-butylpenta-1,3-dien-2-yl]propan-2-imine

N-[(3Z)-3-tert-butylpenta-1,3-dien-2-yl]propan-2-imine (PubChem CID 132235320) has the molecular formula C12H21N and a molecular weight of 179.30 g/mol. Its IUPAC name is N-[(3Z)-3-tert-butylpenta-1,3-dien-2-yl]propan-2-imine.

Molecular Properties

Compound NameN-[(3Z)-3-tert-butylpenta-1,3-dien-2-yl]propan-2-imine
PubChem CID132235320
Molecular FormulaC12H21N
Molecular Weight179.30 g/mol
Exact Mass179.17
IUPAC NameN-[(3Z)-3-tert-butylpenta-1,3-dien-2-yl]propan-2-imine
SMILESC/C=C(\C(=C)N=C(C)C)/C(C)(C)C
InChIInChI=1S/C12H21N/c1-8-11(12(5,6)7)10(4)13-9(2)3/h8H,4H2,1-3,5-7H3/b11-8+
InChIKeyYYYVNHJVRATABV-DHZHZOJOSA-N
XLogP3.70
TPSA12.40 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity245

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.30
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3E)-4,5,5-trimethylhexa-1,3-dien-2-yl]ethanimine;tungsten(2+)
CID 58259823
2-ethenyl-3,3-dimethyl-5-[(1Z,3Z)-penta-1,3-dienyl]pyrrole
CID 87093577
N-[(2E)-4-methylocta-2,4-dien-3-yl]propan-2-imine
CID 91370009
N-(3-ethylocta-1,3,5-trien-2-yl)pentan-3-imine
CID 123493065
N-cyclohexa-1,5-dien-1-yl-7,7-dimethylocta-1,4-dien-3-imine
CID 123554059
(5E)-5-[(Z)-but-2-enylidene]-2,3,3-trimethyl-4-methylidenepyrrole
CID 124196299
N-[(3E,5E)-6-tert-butylocta-1,3,5,7-tetraen-3-yl]penta-1,4-dien-3-imine
CID 126487193
N-[(Z)-3,5,5-trimethyl-4-methylidenehex-2-en-2-yl]propan-2-imine
CID 126747862
(Z)-2,2-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]hex-4-en-3-imine
CID 129256919
N-[(3E,5E)-6-ethenyl-7-ethyl-7-methylnona-1,3,5-trien-3-yl]penta-1,4-dien-3-imine
CID 130249724
(4Z)-4-[(Z)-but-2-enylidene]-2,3,3-trimethyl-5-methylidenepyrrole
CID 130471558
2,3,3,6,7-Pentamethylazepine
CID 132175110

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-tert-butylpenta-1,3-dien-2-yl]propan-2-imine?
The IUPAC name of N-[(3Z)-3-tert-butylpenta-1,3-dien-2-yl]propan-2-imine (CID 132235320) is N-[(3Z)-3-tert-butylpenta-1,3-dien-2-yl]propan-2-imine.
What is the SMILES notation for N-[(3Z)-3-tert-butylpenta-1,3-dien-2-yl]propan-2-imine?
The canonical SMILES for N-[(3Z)-3-tert-butylpenta-1,3-dien-2-yl]propan-2-imine is C/C=C(\C(=C)N=C(C)C)/C(C)(C)C.
What is the InChIKey of N-[(3Z)-3-tert-butylpenta-1,3-dien-2-yl]propan-2-imine?
The InChIKey is YYYVNHJVRATABV-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H21N/c1-8-11(12(5,6)7)10(4)13-9(2)3/h8H,4H2,1-3,5-7H3/b11-8+.
What are the key properties of N-[(3Z)-3-tert-butylpenta-1,3-dien-2-yl]propan-2-imine?
N-[(3Z)-3-tert-butylpenta-1,3-dien-2-yl]propan-2-imine has a molecular weight of 179.30 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-tert-butylpenta-1,3-dien-2-yl]propan-2-imine is sourced from PubChem (CID 132235320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).