N-[4-(3,5-dimethyl-4H-azepin-7-yl)-2-methylbut-1-enyl]butan-1-imine

C17H26N2 — CID 91070586

IUPACN-[4-(3,5-dimethyl-4H-azepin-7-yl)-2-methylbut-1-enyl]butan-1-imine
SMILESCCC/C=N/C=C(C)CCC1=NC=C(C)CC(C)=C1
InChIInChI=1S/C17H26N2/c1-5-6-9-18-12-14(2)7-8-17-11-15(3)10-16(4)13-19-17/h9,11-13H,5-8,10H2,1-4H3/b14-12?,18-9+
InChIKeyOVDVQHMBYIMYGD-AFECIUQFSA-N
MW258.41 g/mol
LogP5.24
Rot. Bonds6

About N-[4-(3,5-dimethyl-4H-azepin-7-yl)-2-methylbut-1-enyl]butan-1-imine

N-[4-(3,5-dimethyl-4H-azepin-7-yl)-2-methylbut-1-enyl]butan-1-imine (PubChem CID 91070586) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is N-[4-(3,5-dimethyl-4H-azepin-7-yl)-2-methylbut-1-enyl]butan-1-imine.

Molecular Properties

Compound NameN-[4-(3,5-dimethyl-4H-azepin-7-yl)-2-methylbut-1-enyl]butan-1-imine
PubChem CID91070586
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC NameN-[4-(3,5-dimethyl-4H-azepin-7-yl)-2-methylbut-1-enyl]butan-1-imine
SMILESCCC/C=N/C=C(C)CCC1=NC=C(C)CC(C)=C1
InChIInChI=1S/C17H26N2/c1-5-6-9-18-12-14(2)7-8-17-11-15(3)10-16(4)13-19-17/h9,11-13H,5-8,10H2,1-4H3/b14-12?,18-9+
InChIKeyOVDVQHMBYIMYGD-AFECIUQFSA-N
XLogP5.24
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.41
LogP ≤ 55.24
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

6,7-diethyl-4-methyl-4H-diazepine
CID 89204115
3-[(ethylideneamino)methylidene]-N-methylocta-1,5-dien-4-imine
CID 90685395
N-methyl-1-(1-methyl-4H-2-benzazepin-6-yl)ethanimine
CID 90753658
5-methyl-3,7-di(propan-2-yl)-4H-azepine
CID 90769078
7-ethyl-5-methyl-3-propan-2-yl-4H-azepine
CID 90958309
(Z)-4-N-hexyl-1-N,2-dimethylpent-2-ene-1,4-diimine
CID 91067055
1-(4H-azepin-7-yl)-3-methyl-N-prop-1-enylbut-2-en-1-imine
CID 91242369
N-ethyl-3-ethylidenehexan-2-imine
CID 91288958
3-ethyl-5,7-dimethyl-4H-azepine
CID 91481877
3,7-diethyl-4H-azepine
CID 91504685
5-ethyl-3,7-dimethyl-4H-azepine
CID 118218279
(Z,3E)-3-ethylidene-1-N,2-N,5-trimethylnon-4-ene-1,2-diimine
CID 123138127

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dimethyl-4H-azepin-7-yl)-2-methylbut-1-enyl]butan-1-imine?
The IUPAC name of N-[4-(3,5-dimethyl-4H-azepin-7-yl)-2-methylbut-1-enyl]butan-1-imine (CID 91070586) is N-[4-(3,5-dimethyl-4H-azepin-7-yl)-2-methylbut-1-enyl]butan-1-imine.
What is the SMILES notation for N-[4-(3,5-dimethyl-4H-azepin-7-yl)-2-methylbut-1-enyl]butan-1-imine?
The canonical SMILES for N-[4-(3,5-dimethyl-4H-azepin-7-yl)-2-methylbut-1-enyl]butan-1-imine is CCC/C=N/C=C(C)CCC1=NC=C(C)CC(C)=C1.
What is the InChIKey of N-[4-(3,5-dimethyl-4H-azepin-7-yl)-2-methylbut-1-enyl]butan-1-imine?
The InChIKey is OVDVQHMBYIMYGD-AFECIUQFSA-N. The full InChI is InChI=1S/C17H26N2/c1-5-6-9-18-12-14(2)7-8-17-11-15(3)10-16(4)13-19-17/h9,11-13H,5-8,10H2,1-4H3/b14-12?,18-9+.
What are the key properties of N-[4-(3,5-dimethyl-4H-azepin-7-yl)-2-methylbut-1-enyl]butan-1-imine?
N-[4-(3,5-dimethyl-4H-azepin-7-yl)-2-methylbut-1-enyl]butan-1-imine has a molecular weight of 258.41 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dimethyl-4H-azepin-7-yl)-2-methylbut-1-enyl]butan-1-imine is sourced from PubChem (CID 91070586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).