N,5-dimethyl-1-[(Z)-pent-1-enyl]-5-propan-2-ylazepin-2-imine

C16H26N2 — CID 146497997

IUPACN,5-dimethyl-1-[(Z)-pent-1-enyl]-5-propan-2-ylazepin-2-imine
SMILESCCC/C=C\N1C=CC(C)(C(C)C)C=C/C1=N\C
InChIInChI=1S/C16H26N2/c1-6-7-8-12-18-13-11-16(4,14(2)3)10-9-15(18)17-5/h8-14H,6-7H2,1-5H3/b12-8-,17-15+
InChIKeyGSPQHAPTNGVBIS-AKIMYXQNSA-N
MW246.40 g/mol
LogP4.38
Rot. Bonds4

About N,5-dimethyl-1-[(Z)-pent-1-enyl]-5-propan-2-ylazepin-2-imine

N,5-dimethyl-1-[(Z)-pent-1-enyl]-5-propan-2-ylazepin-2-imine (PubChem CID 146497997) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is N,5-dimethyl-1-[(Z)-pent-1-enyl]-5-propan-2-ylazepin-2-imine.

Molecular Properties

Compound NameN,5-dimethyl-1-[(Z)-pent-1-enyl]-5-propan-2-ylazepin-2-imine
PubChem CID146497997
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC NameN,5-dimethyl-1-[(Z)-pent-1-enyl]-5-propan-2-ylazepin-2-imine
SMILESCCC/C=C\N1C=CC(C)(C(C)C)C=C/C1=N\C
InChIInChI=1S/C16H26N2/c1-6-7-8-12-18-13-11-16(4,14(2)3)10-9-15(18)17-5/h8-14H,6-7H2,1-5H3/b12-8-,17-15+
InChIKeyGSPQHAPTNGVBIS-AKIMYXQNSA-N
XLogP4.38
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,5-dimethyl-1-[(Z)-pent-1-enyl]-5-propan-2-ylazepin-2-imine?
The IUPAC name of N,5-dimethyl-1-[(Z)-pent-1-enyl]-5-propan-2-ylazepin-2-imine (CID 146497997) is N,5-dimethyl-1-[(Z)-pent-1-enyl]-5-propan-2-ylazepin-2-imine.
What is the SMILES notation for N,5-dimethyl-1-[(Z)-pent-1-enyl]-5-propan-2-ylazepin-2-imine?
The canonical SMILES for N,5-dimethyl-1-[(Z)-pent-1-enyl]-5-propan-2-ylazepin-2-imine is CCC/C=C\N1C=CC(C)(C(C)C)C=C/C1=N\C.
What is the InChIKey of N,5-dimethyl-1-[(Z)-pent-1-enyl]-5-propan-2-ylazepin-2-imine?
The InChIKey is GSPQHAPTNGVBIS-AKIMYXQNSA-N. The full InChI is InChI=1S/C16H26N2/c1-6-7-8-12-18-13-11-16(4,14(2)3)10-9-15(18)17-5/h8-14H,6-7H2,1-5H3/b12-8-,17-15+.
What are the key properties of N,5-dimethyl-1-[(Z)-pent-1-enyl]-5-propan-2-ylazepin-2-imine?
N,5-dimethyl-1-[(Z)-pent-1-enyl]-5-propan-2-ylazepin-2-imine has a molecular weight of 246.40 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-dimethyl-1-[(Z)-pent-1-enyl]-5-propan-2-ylazepin-2-imine is sourced from PubChem (CID 146497997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).