N-[9-(3-methylbut-1-enyl)-1-benzazocin-10-yl]methanimine

C17H18N2 — CID 90847928

IUPACN-[9-(3-methylbut-1-enyl)-1-benzazocin-10-yl]methanimine
SMILESC=Nc1c(C=CC(C)C)ccc2/c1=N\C=CC=CC=2
InChIInChI=1S/C17H18N2/c1-13(2)8-9-15-11-10-14-7-5-4-6-12-19-17(14)16(15)18-3/h4-13H,3H2,1-2H3/b5-4?,6-4?,7-5?,9-8?,12-6?,14-7?,19-12?,19-17+
InChIKeyJCOGSHPHFFGASR-PVLIANMOSA-N
MW250.34 g/mol
LogP3.17
Rot. Bonds3

About N-[9-(3-methylbut-1-enyl)-1-benzazocin-10-yl]methanimine

N-[9-(3-methylbut-1-enyl)-1-benzazocin-10-yl]methanimine (PubChem CID 90847928) has the molecular formula C17H18N2 and a molecular weight of 250.34 g/mol. Its IUPAC name is N-[9-(3-methylbut-1-enyl)-1-benzazocin-10-yl]methanimine.

Molecular Properties

Compound NameN-[9-(3-methylbut-1-enyl)-1-benzazocin-10-yl]methanimine
PubChem CID90847928
Molecular FormulaC17H18N2
Molecular Weight250.34 g/mol
Exact Mass250.15
IUPAC NameN-[9-(3-methylbut-1-enyl)-1-benzazocin-10-yl]methanimine
SMILESC=Nc1c(C=CC(C)C)ccc2/c1=N\C=CC=CC=2
InChIInChI=1S/C17H18N2/c1-13(2)8-9-15-11-10-14-7-5-4-6-12-19-17(14)16(15)18-3/h4-13H,3H2,1-2H3/b5-4?,6-4?,7-5?,9-8?,12-6?,14-7?,19-12?,19-17+
InChIKeyJCOGSHPHFFGASR-PVLIANMOSA-N
XLogP3.17
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-N-ethyl-3-methyl-2-N-[(1E)-2-methylcycloocta-1,3,7-trien-1-yl]pent-3-ene-1,2-diimine
CID 90829351
5-Methyl-7-(1-methyl-6-methylidene-3-pyridinyl)-4,5-dihydroazocine
CID 91516061
(4E,6E)-3-N-ethyl-2,6-dimethyl-4-N-propan-2-ylidenenona-1,4,6,8-tetraene-3,4-diimine
CID 123885176
5-Ethylidene-4-prop-2-enylidene-2-propylpyridine
CID 123903524
4-methyl-3-N-(2-methylbutylidene)-2-N-[(E)-pent-1-enyl]pent-3-ene-2,3-diimine
CID 126599381
(6Z)-N-methyl-2-(methylideneamino)-3-[(Z)-prop-1-enyl]-6-prop-2-enylidenecyclohexa-2,4-dien-1-imine
CID 126658527
(Z,3E)-3-[(ethylideneamino)methylidene]-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]hex-4-en-2-imine
CID 126661623
(2E)-3-N-[(1E,3Z)-3,6-dimethylhepta-1,3,5-trienyl]-2-ethylidene-1-N-methylpent-4-ene-1,3-diimine
CID 129215298
N-buta-1,3-dien-2-yl-N'-[(1Z,5Z)-4-methylhepta-1,5-dienyl]-2-methylidenepropane-1,3-diimine
CID 131966626
(Z)-N-[(2E,4E)-4-(3,4-dihydropyridin-5-yl)hepta-2,4-dien-2-yl]but-2-en-1-imine
CID 132128483
N-(11-methyl-2,7-dimethylidene-1-benzazecin-12-yl)ethanimine
CID 137472883
(2E)-3-N-[(1E,3Z)-8-ethenyl-3-methylcycloocta-1,3-dien-6-yn-1-yl]-2-ethylidene-1-N-methylpent-4-ene-1,3-diimine
CID 138649348

Frequently Asked Questions

What is the IUPAC name of N-[9-(3-methylbut-1-enyl)-1-benzazocin-10-yl]methanimine?
The IUPAC name of N-[9-(3-methylbut-1-enyl)-1-benzazocin-10-yl]methanimine (CID 90847928) is N-[9-(3-methylbut-1-enyl)-1-benzazocin-10-yl]methanimine.
What is the SMILES notation for N-[9-(3-methylbut-1-enyl)-1-benzazocin-10-yl]methanimine?
The canonical SMILES for N-[9-(3-methylbut-1-enyl)-1-benzazocin-10-yl]methanimine is C=Nc1c(C=CC(C)C)ccc2/c1=N\C=CC=CC=2.
What is the InChIKey of N-[9-(3-methylbut-1-enyl)-1-benzazocin-10-yl]methanimine?
The InChIKey is JCOGSHPHFFGASR-PVLIANMOSA-N. The full InChI is InChI=1S/C17H18N2/c1-13(2)8-9-15-11-10-14-7-5-4-6-12-19-17(14)16(15)18-3/h4-13H,3H2,1-2H3/b5-4?,6-4?,7-5?,9-8?,12-6?,14-7?,19-12?,19-17+.
What are the key properties of N-[9-(3-methylbut-1-enyl)-1-benzazocin-10-yl]methanimine?
N-[9-(3-methylbut-1-enyl)-1-benzazocin-10-yl]methanimine has a molecular weight of 250.34 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(3-methylbut-1-enyl)-1-benzazocin-10-yl]methanimine is sourced from PubChem (CID 90847928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).