N-ethenyl-3-methyl-5-propan-2-ylazepin-3-amine

C12H18N2 — CID 135136374

IUPACN-ethenyl-3-methyl-5-propan-2-ylazepin-3-amine
SMILESC=CNC1(C)C=NC=CC(C(C)C)=C1
InChIInChI=1S/C12H18N2/c1-5-14-12(4)8-11(10(2)3)6-7-13-9-12/h5-10,14H,1H2,2-4H3
InChIKeyNMSDVKPLZAZMPV-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.66
Rot. Bonds3

About N-ethenyl-3-methyl-5-propan-2-ylazepin-3-amine

N-ethenyl-3-methyl-5-propan-2-ylazepin-3-amine (PubChem CID 135136374) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is N-ethenyl-3-methyl-5-propan-2-ylazepin-3-amine.

Molecular Properties

Compound NameN-ethenyl-3-methyl-5-propan-2-ylazepin-3-amine
PubChem CID135136374
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC NameN-ethenyl-3-methyl-5-propan-2-ylazepin-3-amine
SMILESC=CNC1(C)C=NC=CC(C(C)C)=C1
InChIInChI=1S/C12H18N2/c1-5-14-12(4)8-11(10(2)3)6-7-13-9-12/h5-10,14H,1H2,2-4H3
InChIKeyNMSDVKPLZAZMPV-UHFFFAOYSA-N
XLogP2.66
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethenyl-3-methyl-5-propan-2-ylazepin-3-amine?
The IUPAC name of N-ethenyl-3-methyl-5-propan-2-ylazepin-3-amine (CID 135136374) is N-ethenyl-3-methyl-5-propan-2-ylazepin-3-amine.
What is the SMILES notation for N-ethenyl-3-methyl-5-propan-2-ylazepin-3-amine?
The canonical SMILES for N-ethenyl-3-methyl-5-propan-2-ylazepin-3-amine is C=CNC1(C)C=NC=CC(C(C)C)=C1.
What is the InChIKey of N-ethenyl-3-methyl-5-propan-2-ylazepin-3-amine?
The InChIKey is NMSDVKPLZAZMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-5-14-12(4)8-11(10(2)3)6-7-13-9-12/h5-10,14H,1H2,2-4H3.
What are the key properties of N-ethenyl-3-methyl-5-propan-2-ylazepin-3-amine?
N-ethenyl-3-methyl-5-propan-2-ylazepin-3-amine has a molecular weight of 190.29 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenyl-3-methyl-5-propan-2-ylazepin-3-amine is sourced from PubChem (CID 135136374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).