(2S)-3-[4-(aminomethyl)-5-iminopent-1-en-2-yl]-N-methyl-1,2,3,4-tetrahydropyridin-2-amine

C12H22N4 — CID 89270685

IUPAC(2S)-3-[4-(aminomethyl)-5-iminopent-1-en-2-yl]-N-methyl-1,2,3,4-tetrahydropyridin-2-amine
SMILES[H]/N=C/C(CN)CC(=C)C1CC=CN[C@@H]1NC
InChIInChI=1S/C12H22N4/c1-9(6-10(7-13)8-14)11-4-3-5-16-12(11)15-2/h3,5,7,10-13,15-16H,1,4,6,8,14H2,2H3/b13-7+/t10?,11?,12-/m0/s1
InChIKeyGRYAWHXQEQDFIV-FFZBDPDRSA-N
MW222.34 g/mol
LogP0.83
Rot. Bonds6

About (2S)-3-[4-(aminomethyl)-5-iminopent-1-en-2-yl]-N-methyl-1,2,3,4-tetrahydropyridin-2-amine

(2S)-3-[4-(aminomethyl)-5-iminopent-1-en-2-yl]-N-methyl-1,2,3,4-tetrahydropyridin-2-amine (PubChem CID 89270685) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is (2S)-3-[4-(aminomethyl)-5-iminopent-1-en-2-yl]-N-methyl-1,2,3,4-tetrahydropyridin-2-amine.

Molecular Properties

Compound Name(2S)-3-[4-(aminomethyl)-5-iminopent-1-en-2-yl]-N-methyl-1,2,3,4-tetrahydropyridin-2-amine
PubChem CID89270685
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name(2S)-3-[4-(aminomethyl)-5-iminopent-1-en-2-yl]-N-methyl-1,2,3,4-tetrahydropyridin-2-amine
SMILES[H]/N=C/C(CN)CC(=C)C1CC=CN[C@@H]1NC
InChIInChI=1S/C12H22N4/c1-9(6-10(7-13)8-14)11-4-3-5-16-12(11)15-2/h3,5,7,10-13,15-16H,1,4,6,8,14H2,2H3/b13-7+/t10?,11?,12-/m0/s1
InChIKeyGRYAWHXQEQDFIV-FFZBDPDRSA-N
XLogP0.83
TPSA73.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-(1,2,3,4-tetrahydropyridin-3-yl)butan-1-imine
CID 154927210
N-ethenyl-5-(methyliminomethyl)oct-7-en-1-amine
CID 156415922
1-(3,4-dihydropyridin-3-yl)-N-methylpentan-1-amine
CID 163825885

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(aminomethyl)-5-iminopent-1-en-2-yl]-N-methyl-1,2,3,4-tetrahydropyridin-2-amine?
The IUPAC name of (2S)-3-[4-(aminomethyl)-5-iminopent-1-en-2-yl]-N-methyl-1,2,3,4-tetrahydropyridin-2-amine (CID 89270685) is (2S)-3-[4-(aminomethyl)-5-iminopent-1-en-2-yl]-N-methyl-1,2,3,4-tetrahydropyridin-2-amine.
What is the SMILES notation for (2S)-3-[4-(aminomethyl)-5-iminopent-1-en-2-yl]-N-methyl-1,2,3,4-tetrahydropyridin-2-amine?
The canonical SMILES for (2S)-3-[4-(aminomethyl)-5-iminopent-1-en-2-yl]-N-methyl-1,2,3,4-tetrahydropyridin-2-amine is [H]/N=C/C(CN)CC(=C)C1CC=CN[C@@H]1NC.
What is the InChIKey of (2S)-3-[4-(aminomethyl)-5-iminopent-1-en-2-yl]-N-methyl-1,2,3,4-tetrahydropyridin-2-amine?
The InChIKey is GRYAWHXQEQDFIV-FFZBDPDRSA-N. The full InChI is InChI=1S/C12H22N4/c1-9(6-10(7-13)8-14)11-4-3-5-16-12(11)15-2/h3,5,7,10-13,15-16H,1,4,6,8,14H2,2H3/b13-7+/t10?,11?,12-/m0/s1.
What are the key properties of (2S)-3-[4-(aminomethyl)-5-iminopent-1-en-2-yl]-N-methyl-1,2,3,4-tetrahydropyridin-2-amine?
(2S)-3-[4-(aminomethyl)-5-iminopent-1-en-2-yl]-N-methyl-1,2,3,4-tetrahydropyridin-2-amine has a molecular weight of 222.34 g/mol, XLogP of 0.83, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(aminomethyl)-5-iminopent-1-en-2-yl]-N-methyl-1,2,3,4-tetrahydropyridin-2-amine is sourced from PubChem (CID 89270685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).