(E)-N,N-dimethyl-3-(3-methyl-4H-azepin-7-yl)but-2-en-2-amine

C13H20N2 — CID 134476976

IUPAC(E)-N,N-dimethyl-3-(3-methyl-4H-azepin-7-yl)but-2-en-2-amine
SMILESCC1=CN=C(/C(C)=C(\C)N(C)C)C=CC1
InChIInChI=1S/C13H20N2/c1-10-7-6-8-13(14-9-10)11(2)12(3)15(4)5/h6,8-9H,7H2,1-5H3/b12-11+
InChIKeyJJXWQLMZSPDXPT-VAWYXSNFSA-N
MW204.32 g/mol
LogP3.15
Rot. Bonds2

About (E)-N,N-dimethyl-3-(3-methyl-4H-azepin-7-yl)but-2-en-2-amine

(E)-N,N-dimethyl-3-(3-methyl-4H-azepin-7-yl)but-2-en-2-amine (PubChem CID 134476976) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is (E)-N,N-dimethyl-3-(3-methyl-4H-azepin-7-yl)but-2-en-2-amine.

Molecular Properties

Compound Name(E)-N,N-dimethyl-3-(3-methyl-4H-azepin-7-yl)but-2-en-2-amine
PubChem CID134476976
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name(E)-N,N-dimethyl-3-(3-methyl-4H-azepin-7-yl)but-2-en-2-amine
SMILESCC1=CN=C(/C(C)=C(\C)N(C)C)C=CC1
InChIInChI=1S/C13H20N2/c1-10-7-6-8-13(14-9-10)11(2)12(3)15(4)5/h6,8-9H,7H2,1-5H3/b12-11+
InChIKeyJJXWQLMZSPDXPT-VAWYXSNFSA-N
XLogP3.15
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-2-[2-methyl-3-(1-methyl-3H-pyrrol-1-ium-2-yl)prop-2-enylidene]-3H-pyrrole
CID 59893251
(4Z)-2-methyl-N-[(Z)-prop-1-enyl]hexa-1,4-dien-3-imine
CID 88960570
3,7-dimethyl-4H-azepine
CID 89117434
7-ethyl-5-methyl-4H-azepine
CID 89242679
(2E,4E)-N,N-dimethyl-3-[(6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]hexa-2,4-dien-2-amine
CID 89441651
(1E,4Z)-N-ethyl-3-imino-N,2-dimethylhexa-1,4-dien-1-amine
CID 90453926
3-[(ethylideneamino)methylidene]-N-methylocta-1,5-dien-4-imine
CID 90685395
2-ethenyl-N-ethyl-N-methyl-3-methyliminohepta-1,4,6-trien-1-amine
CID 90887442
5,7-dimethyl-4H-azepine
CID 91011411
2-ethenyl-6-methyl-3H-azepine
CID 91168034
1-(4H-azepin-7-yl)-3-methyl-N-prop-1-enylbut-2-en-1-imine
CID 91242369
N,N-dimethyl-3-prop-1-enyl-2-azabicyclo[5.4.0]undeca-1,3,5,6,8,10-hexaen-4-amine
CID 91390701

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dimethyl-3-(3-methyl-4H-azepin-7-yl)but-2-en-2-amine?
The IUPAC name of (E)-N,N-dimethyl-3-(3-methyl-4H-azepin-7-yl)but-2-en-2-amine (CID 134476976) is (E)-N,N-dimethyl-3-(3-methyl-4H-azepin-7-yl)but-2-en-2-amine.
What is the SMILES notation for (E)-N,N-dimethyl-3-(3-methyl-4H-azepin-7-yl)but-2-en-2-amine?
The canonical SMILES for (E)-N,N-dimethyl-3-(3-methyl-4H-azepin-7-yl)but-2-en-2-amine is CC1=CN=C(/C(C)=C(\C)N(C)C)C=CC1.
What is the InChIKey of (E)-N,N-dimethyl-3-(3-methyl-4H-azepin-7-yl)but-2-en-2-amine?
The InChIKey is JJXWQLMZSPDXPT-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H20N2/c1-10-7-6-8-13(14-9-10)11(2)12(3)15(4)5/h6,8-9H,7H2,1-5H3/b12-11+.
What are the key properties of (E)-N,N-dimethyl-3-(3-methyl-4H-azepin-7-yl)but-2-en-2-amine?
(E)-N,N-dimethyl-3-(3-methyl-4H-azepin-7-yl)but-2-en-2-amine has a molecular weight of 204.32 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dimethyl-3-(3-methyl-4H-azepin-7-yl)but-2-en-2-amine is sourced from PubChem (CID 134476976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).