N-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine

C18H28N2 — CID 162747522

IUPACN-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine
SMILESC=C/C(CCNC(C)(C)C)=N\C(=C)C(=C)/C=C\C(=C)C
InChIInChI=1S/C18H28N2/c1-9-17(12-13-19-18(6,7)8)20-16(5)15(4)11-10-14(2)3/h9-11,19H,1-2,4-5,12-13H2,3,6-8H3/b11-10-,20-17+
InChIKeyWPRFKRQMYFHALR-ZVDZJOMHSA-N
MW272.44 g/mol
LogP4.59
Rot. Bonds8

About N-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine

N-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine (PubChem CID 162747522) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is N-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine
PubChem CID162747522
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC NameN-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine
SMILESC=C/C(CCNC(C)(C)C)=N\C(=C)C(=C)/C=C\C(=C)C
InChIInChI=1S/C18H28N2/c1-9-17(12-13-19-18(6,7)8)20-16(5)15(4)11-10-14(2)3/h9-11,19H,1-2,4-5,12-13H2,3,6-8H3/b11-10-,20-17+
InChIKeyWPRFKRQMYFHALR-ZVDZJOMHSA-N
XLogP4.59
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 87087142
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CID 121321882
(2E)-N-[(4E)-5-[[(3E)-3,5-dimethylhexa-3,5-dien-2-ylidene]amino]-4-methylpenta-1,4-dien-2-yl]-2-ethenyl-4-fluoropenta-2,4-dien-1-amine
CID 137465231
(2E)-2-ethenyl-4-fluoro-N-[(4E)-4-methyl-5-[[(E)-3-methylpent-3-en-2-ylidene]amino]penta-1,4-dien-2-yl]penta-2,4-dien-1-amine
CID 137465238
(4E,6E)-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-4,7-dimethyl-8-methyliminonona-1,4,6-trien-2-amine
CID 137465240
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2-N-[(3Z,5Z)-7-[[[(5E)-3-[(E)-1-(ethylideneamino)prop-1-en-2-yl]imino-6,7-dimethylocta-1,5,7-trien-2-yl]amino]methyl]-4-fluoroocta-3,5,7-trien-3-yl]-3,4-dimethylidenecyclobutene-1,2-diamine
CID 143344314
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CID 129799442
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CID 139247713

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine?
The IUPAC name of N-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine (CID 162747522) is N-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine.
What is the SMILES notation for N-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine?
The canonical SMILES for N-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine is C=C/C(CCNC(C)(C)C)=N\C(=C)C(=C)/C=C\C(=C)C.
What is the InChIKey of N-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine?
The InChIKey is WPRFKRQMYFHALR-ZVDZJOMHSA-N. The full InChI is InChI=1S/C18H28N2/c1-9-17(12-13-19-18(6,7)8)20-16(5)15(4)11-10-14(2)3/h9-11,19H,1-2,4-5,12-13H2,3,6-8H3/b11-10-,20-17+.
What are the key properties of N-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine?
N-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine has a molecular weight of 272.44 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine is sourced from PubChem (CID 162747522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).