N-butyl-1,3-dihydroazepin-2-imine

C10H16N2 — CID 137197350

IUPACN-butyl-1,3-dihydroazepin-2-imine
SMILESCCCC/N=C1\CC=CC=CN1
InChIInChI=1S/C10H16N2/c1-2-3-8-11-10-7-5-4-6-9-12-10/h4-6,9H,2-3,7-8H2,1H3,(H,11,12)
InChIKeyKTTVMGCUVUKUJA-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.25
Rot. Bonds3

About N-butyl-1,3-dihydroazepin-2-imine

N-butyl-1,3-dihydroazepin-2-imine (PubChem CID 137197350) has the molecular formula C10H16N2 and a molecular weight of 164.25 g/mol. Its IUPAC name is N-butyl-1,3-dihydroazepin-2-imine.

Molecular Properties

Compound NameN-butyl-1,3-dihydroazepin-2-imine
PubChem CID137197350
Molecular FormulaC10H16N2
Molecular Weight164.25 g/mol
Exact Mass164.13
IUPAC NameN-butyl-1,3-dihydroazepin-2-imine
SMILESCCCC/N=C1\CC=CC=CN1
InChIInChI=1S/C10H16N2/c1-2-3-8-11-10-7-5-4-6-9-12-10/h4-6,9H,2-3,7-8H2,1H3,(H,11,12)
InChIKeyKTTVMGCUVUKUJA-UHFFFAOYSA-N
XLogP2.25
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-Dibutyl-3H-azepin-2-amine
CID 20311261
N,N-dimethyl-3H-azepin-2-amine
CID 15331813
N-methyl-1,3-dihydroazepin-2-imine
CID 136209100
N-cyclohexyl-1,3-dihydroazepin-2-imine
CID 137147102
2-prop-2-enyl-1H-1,3-diazepine
CID 69249614
2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-diazacyclohepta-2,5,6-triene
CID 123196788
N-ethenyl-N'-[(1Z,3E)-2-ethyl-3-methylhexa-1,3,5-trienyl]ethanimidamide
CID 132170857
N'-[(1Z,3E)-2,3-dimethylhexa-1,3,5-trienyl]-N-ethenylethanimidamide
CID 134214435
N,3,6-trimethyl-1,3-dihydroazepin-2-imine
CID 137084627
ethane;(5Z,7E,9Z)-2-ethyl-8-methyl-1,4-dihydro-1,3-diazecine
CID 141771466
ethane;N-methyl-1,4-dihydroazepin-7-imine;molecular hydrogen
CID 142116842
2-(1,4-Dihydroazepin-7-ylideneamino)ethanamine;ethane
CID 142256419

Frequently Asked Questions

What is the IUPAC name of N-butyl-1,3-dihydroazepin-2-imine?
The IUPAC name of N-butyl-1,3-dihydroazepin-2-imine (CID 137197350) is N-butyl-1,3-dihydroazepin-2-imine.
What is the SMILES notation for N-butyl-1,3-dihydroazepin-2-imine?
The canonical SMILES for N-butyl-1,3-dihydroazepin-2-imine is CCCC/N=C1\CC=CC=CN1.
What is the InChIKey of N-butyl-1,3-dihydroazepin-2-imine?
The InChIKey is KTTVMGCUVUKUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2/c1-2-3-8-11-10-7-5-4-6-9-12-10/h4-6,9H,2-3,7-8H2,1H3,(H,11,12).
What are the key properties of N-butyl-1,3-dihydroazepin-2-imine?
N-butyl-1,3-dihydroazepin-2-imine has a molecular weight of 164.25 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,3-dihydroazepin-2-imine is sourced from PubChem (CID 137197350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).