(Z)-2-(7-ethyl-2-methyl-2,7-dihydro-1H-azepin-4-yl)-3-methyliminoprop-1-en-1-amine

C13H21N3 — CID 170634272

IUPAC(Z)-2-(7-ethyl-2-methyl-2,7-dihydro-1H-azepin-4-yl)-3-methyliminoprop-1-en-1-amine
SMILESCCC1C=CC(C(=C/N)/C=N/C)=CC(C)N1
InChIInChI=1S/C13H21N3/c1-4-13-6-5-11(7-10(2)16-13)12(8-14)9-15-3/h5-10,13,16H,4,14H2,1-3H3/b12-8+,15-9+
InChIKeyIYJBTWNABKEJLB-NVXXTVOZSA-N
MW219.33 g/mol
LogP1.78
Rot. Bonds3

About (Z)-2-(7-ethyl-2-methyl-2,7-dihydro-1H-azepin-4-yl)-3-methyliminoprop-1-en-1-amine

(Z)-2-(7-ethyl-2-methyl-2,7-dihydro-1H-azepin-4-yl)-3-methyliminoprop-1-en-1-amine (PubChem CID 170634272) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is (Z)-2-(7-ethyl-2-methyl-2,7-dihydro-1H-azepin-4-yl)-3-methyliminoprop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-2-(7-ethyl-2-methyl-2,7-dihydro-1H-azepin-4-yl)-3-methyliminoprop-1-en-1-amine
PubChem CID170634272
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name(Z)-2-(7-ethyl-2-methyl-2,7-dihydro-1H-azepin-4-yl)-3-methyliminoprop-1-en-1-amine
SMILESCCC1C=CC(C(=C/N)/C=N/C)=CC(C)N1
InChIInChI=1S/C13H21N3/c1-4-13-6-5-11(7-10(2)16-13)12(8-14)9-15-3/h5-10,13,16H,4,14H2,1-3H3/b12-8+,15-9+
InChIKeyIYJBTWNABKEJLB-NVXXTVOZSA-N
XLogP1.78
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (Z)-2-(7-ethyl-2-methyl-2,7-dihydro-1H-azepin-4-yl)-3-methyliminoprop-1-en-1-amine?
The IUPAC name of (Z)-2-(7-ethyl-2-methyl-2,7-dihydro-1H-azepin-4-yl)-3-methyliminoprop-1-en-1-amine (CID 170634272) is (Z)-2-(7-ethyl-2-methyl-2,7-dihydro-1H-azepin-4-yl)-3-methyliminoprop-1-en-1-amine.
What is the SMILES notation for (Z)-2-(7-ethyl-2-methyl-2,7-dihydro-1H-azepin-4-yl)-3-methyliminoprop-1-en-1-amine?
The canonical SMILES for (Z)-2-(7-ethyl-2-methyl-2,7-dihydro-1H-azepin-4-yl)-3-methyliminoprop-1-en-1-amine is CCC1C=CC(C(=C/N)/C=N/C)=CC(C)N1.
What is the InChIKey of (Z)-2-(7-ethyl-2-methyl-2,7-dihydro-1H-azepin-4-yl)-3-methyliminoprop-1-en-1-amine?
The InChIKey is IYJBTWNABKEJLB-NVXXTVOZSA-N. The full InChI is InChI=1S/C13H21N3/c1-4-13-6-5-11(7-10(2)16-13)12(8-14)9-15-3/h5-10,13,16H,4,14H2,1-3H3/b12-8+,15-9+.
What are the key properties of (Z)-2-(7-ethyl-2-methyl-2,7-dihydro-1H-azepin-4-yl)-3-methyliminoprop-1-en-1-amine?
(Z)-2-(7-ethyl-2-methyl-2,7-dihydro-1H-azepin-4-yl)-3-methyliminoprop-1-en-1-amine has a molecular weight of 219.33 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(7-ethyl-2-methyl-2,7-dihydro-1H-azepin-4-yl)-3-methyliminoprop-1-en-1-amine is sourced from PubChem (CID 170634272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).