N-butan-2-yl-5,7,7-trimethyl-1H-azepin-2-imine

C13H22N2 — CID 143585579

IUPACN-butan-2-yl-5,7,7-trimethyl-1H-azepin-2-imine
SMILESCCC(C)/N=C1\C=CC(C)=CC(C)(C)N1
InChIInChI=1S/C13H22N2/c1-6-11(3)14-12-8-7-10(2)9-13(4,5)15-12/h7-9,11H,6H2,1-5H3,(H,14,15)
InChIKeyLMZXLDPTASDOCT-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.07
Rot. Bonds2

About N-butan-2-yl-5,7,7-trimethyl-1H-azepin-2-imine

N-butan-2-yl-5,7,7-trimethyl-1H-azepin-2-imine (PubChem CID 143585579) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is N-butan-2-yl-5,7,7-trimethyl-1H-azepin-2-imine.

Molecular Properties

Compound NameN-butan-2-yl-5,7,7-trimethyl-1H-azepin-2-imine
PubChem CID143585579
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC NameN-butan-2-yl-5,7,7-trimethyl-1H-azepin-2-imine
SMILESCCC(C)/N=C1\C=CC(C)=CC(C)(C)N1
InChIInChI=1S/C13H22N2/c1-6-11(3)14-12-8-7-10(2)9-13(4,5)15-12/h7-9,11H,6H2,1-5H3,(H,14,15)
InChIKeyLMZXLDPTASDOCT-UHFFFAOYSA-N
XLogP3.07
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylocta-4,6-dien-2-yl)-N'-methylethanimidamide
CID 123677229
(2Z,4Z)-5-methyl-N'-propan-2-ylhepta-2,4-dienimidamide
CID 130224282
(Z)-N'-methyl-4-methylidene-N-prop-1-en-2-ylhex-2-enimidamide
CID 132125351
2-ethyl-N-methyl-1,2-dihydroazepin-7-imine
CID 137072858
(2Z)-N',4-dimethyl-N-propylpenta-2,4-dienimidamide
CID 143692357
ethene;N'-[(4Z,6Z)-octa-4,6-dien-2-yl]-N-prop-1-en-2-ylcyclohepta-1,3,6-triene-1-carboximidamide
CID 145174461
N'-methyl-N-[(3E,5Z)-3-methylocta-3,5,7-trien-4-yl]ethanimidamide
CID 154932170
N'-[(Z,2Z)-5-methylimino-2-propylidenehex-3-enyl]ethanimidamide
CID 155728462
N'-[(3E,4Z,6E)-3-ethylidene-6-methylnona-4,6-dien-2-yl]ethanimidamide
CID 155728551
N'-[(Z)-2-methylidene-5-methyliminohex-3-enyl]ethanimidamide
CID 155728869
6,6-dimethyl-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,5-dihydro-1H-pyrimidine
CID 166882348
(2Z,4Z)-4-chloro-N',5-dimethyl-N-propan-2-ylhepta-2,4-dienimidamide
CID 169660606

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5,7,7-trimethyl-1H-azepin-2-imine?
The IUPAC name of N-butan-2-yl-5,7,7-trimethyl-1H-azepin-2-imine (CID 143585579) is N-butan-2-yl-5,7,7-trimethyl-1H-azepin-2-imine.
What is the SMILES notation for N-butan-2-yl-5,7,7-trimethyl-1H-azepin-2-imine?
The canonical SMILES for N-butan-2-yl-5,7,7-trimethyl-1H-azepin-2-imine is CCC(C)/N=C1\C=CC(C)=CC(C)(C)N1.
What is the InChIKey of N-butan-2-yl-5,7,7-trimethyl-1H-azepin-2-imine?
The InChIKey is LMZXLDPTASDOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-6-11(3)14-12-8-7-10(2)9-13(4,5)15-12/h7-9,11H,6H2,1-5H3,(H,14,15).
What are the key properties of N-butan-2-yl-5,7,7-trimethyl-1H-azepin-2-imine?
N-butan-2-yl-5,7,7-trimethyl-1H-azepin-2-imine has a molecular weight of 206.33 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5,7,7-trimethyl-1H-azepin-2-imine is sourced from PubChem (CID 143585579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).