(E)-2-bromo-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;(Z)-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;methane

C19H37BrN6 — CID 144667101

IUPAC(E)-2-bromo-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;(Z)-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;methane
SMILESC.[H]/N=C(C(\Br)=C/NC)/N1CCCCC1.[H]/N=C(\C=C/NC)N1CCCCC1
InChIInChI=1S/C9H16BrN3.C9H17N3.CH4/c1-12-7-8(10)9(11)13-5-3-2-4-6-13;1-11-6-5-9(10)12-7-3-2-4-8-12;/h7,11-12H,2-6H2,1H3;5-6,10-11H,2-4,7-8H2,1H3;1H4/b8-7+,11-9+;6-5-,10-9+;
InChIKeyPDGPNXOLNHSVAA-WKMAXIMQSA-N
MW429.45 g/mol
LogP3.72
Rot. Bonds4

About (E)-2-bromo-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;(Z)-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;methane

(E)-2-bromo-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;(Z)-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;methane (PubChem CID 144667101) has the molecular formula C19H37BrN6 and a molecular weight of 429.45 g/mol. Its IUPAC name is (E)-2-bromo-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;(Z)-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;methane.

Molecular Properties

Compound Name(E)-2-bromo-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;(Z)-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;methane
PubChem CID144667101
Molecular FormulaC19H37BrN6
Molecular Weight429.45 g/mol
Exact Mass428.23
IUPAC Name(E)-2-bromo-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;(Z)-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;methane
SMILESC.[H]/N=C(C(\Br)=C/NC)/N1CCCCC1.[H]/N=C(\C=C/NC)N1CCCCC1
InChIInChI=1S/C9H16BrN3.C9H17N3.CH4/c1-12-7-8(10)9(11)13-5-3-2-4-6-13;1-11-6-5-9(10)12-7-3-2-4-8-12;/h7,11-12H,2-6H2,1H3;5-6,10-11H,2-4,7-8H2,1H3;1H4/b8-7+,11-9+;6-5-,10-9+;
InChIKeyPDGPNXOLNHSVAA-WKMAXIMQSA-N
XLogP3.72
TPSA78.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (E)-2-bromo-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;(Z)-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(azetidin-1-yl)-2-fluoro-3-imino-N-methylprop-1-en-1-amine
CID 156818872
(Z)-1-piperidin-1-ylbut-2-ene-1,4-diimine
CID 165119676
(Z)-3-(methylamino)prop-2-enimidoyl bromide
CID 137281421
(E)-2-bromo-3-imino-3-[3-(2-methoxyethoxy)azetidin-1-yl]-N-methylprop-1-en-1-amine
CID 146400706
pyrrolidine-1-carboximidoyl bromide
CID 14042534
ethane;1-piperidin-1-ylethanimine
CID 142132316
(E)-4-hydroxy-3-(pyrrolidine-1-carboximidoyl)pent-3-en-2-one
CID 135441955
N-(piperidine-1-carboximidoyl)piperidine-1-carboximidamide;hydrochloride
CID 176545255
N-[7-[(Z)-3-imino-1-(methylamino)-3-piperidin-1-ylprop-1-en-2-yl]-1,5-dihydro-1,5-naphthyridin-2-yl]-3-methanimidoyl-4-methylpent-2-enimidamide
CID 176516805
(E)-3-(methylamino)-1-morpholin-4-ylprop-2-en-1-one
CID 129407797
3-chloro-4-imino-N-methyl-4-morpholin-4-ylbut-2-en-2-amine
CID 163764000
(E)-2-iodo-3-(methylamino)prop-2-enimidoyl bromide
CID 146400622

Frequently Asked Questions

What is the IUPAC name of (E)-2-bromo-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;(Z)-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;methane?
The IUPAC name of (E)-2-bromo-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;(Z)-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;methane (CID 144667101) is (E)-2-bromo-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;(Z)-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;methane.
What is the SMILES notation for (E)-2-bromo-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;(Z)-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;methane?
The canonical SMILES for (E)-2-bromo-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;(Z)-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;methane is C.[H]/N=C(C(\Br)=C/NC)/N1CCCCC1.[H]/N=C(\C=C/NC)N1CCCCC1.
What is the InChIKey of (E)-2-bromo-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;(Z)-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;methane?
The InChIKey is PDGPNXOLNHSVAA-WKMAXIMQSA-N. The full InChI is InChI=1S/C9H16BrN3.C9H17N3.CH4/c1-12-7-8(10)9(11)13-5-3-2-4-6-13;1-11-6-5-9(10)12-7-3-2-4-8-12;/h7,11-12H,2-6H2,1H3;5-6,10-11H,2-4,7-8H2,1H3;1H4/b8-7+,11-9+;6-5-,10-9+;.
What are the key properties of (E)-2-bromo-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;(Z)-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;methane?
(E)-2-bromo-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;(Z)-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;methane has a molecular weight of 429.45 g/mol, XLogP of 3.72, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-bromo-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;(Z)-3-imino-N-methyl-3-piperidin-1-ylprop-1-en-1-amine;methane is sourced from PubChem (CID 144667101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).