(2S)-1-(1H-imidazol-5-yl)-3-methylbut-3-en-2-amine

C8H13N3 — CID 126613398

IUPAC(2S)-1-(1H-imidazol-5-yl)-3-methylbut-3-en-2-amine
SMILESC=C(C)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C8H13N3/c1-6(2)8(9)3-7-4-10-5-11-7/h4-5,8H,1,3,9H2,2H3,(H,10,11)/t8-/m0/s1
InChIKeyAOMCPJNWXQKZJS-QMMMGPOBSA-N
MW151.21 g/mol
LogP0.86
Rot. Bonds3

About (2S)-1-(1H-imidazol-5-yl)-3-methylbut-3-en-2-amine

(2S)-1-(1H-imidazol-5-yl)-3-methylbut-3-en-2-amine (PubChem CID 126613398) has the molecular formula C8H13N3 and a molecular weight of 151.21 g/mol. Its IUPAC name is (2S)-1-(1H-imidazol-5-yl)-3-methylbut-3-en-2-amine.

Molecular Properties

Compound Name(2S)-1-(1H-imidazol-5-yl)-3-methylbut-3-en-2-amine
PubChem CID126613398
Molecular FormulaC8H13N3
Molecular Weight151.21 g/mol
Exact Mass151.11
IUPAC Name(2S)-1-(1H-imidazol-5-yl)-3-methylbut-3-en-2-amine
SMILESC=C(C)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C8H13N3/c1-6(2)8(9)3-7-4-10-5-11-7/h4-5,8H,1,3,9H2,2H3,(H,10,11)/t8-/m0/s1
InChIKeyAOMCPJNWXQKZJS-QMMMGPOBSA-N
XLogP0.86
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
CID 45260587
3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane
CID 177242295
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;formaldehyde
CID 67449717
(2R)-2-amino-3-(1H-imidazol-5-yl)propanamide
CID 22877832
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(tetramethyl-λ5-phosphanyl)propan-1-one
CID 173268620
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57179687
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
CID 173470688
2-amino-3-(1H-imidazol-5-yl)propanedithioic acid
CID 174454561
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124498

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-imidazol-5-yl)-3-methylbut-3-en-2-amine?
The IUPAC name of (2S)-1-(1H-imidazol-5-yl)-3-methylbut-3-en-2-amine (CID 126613398) is (2S)-1-(1H-imidazol-5-yl)-3-methylbut-3-en-2-amine.
What is the SMILES notation for (2S)-1-(1H-imidazol-5-yl)-3-methylbut-3-en-2-amine?
The canonical SMILES for (2S)-1-(1H-imidazol-5-yl)-3-methylbut-3-en-2-amine is C=C(C)[C@@H](N)Cc1cnc[nH]1.
What is the InChIKey of (2S)-1-(1H-imidazol-5-yl)-3-methylbut-3-en-2-amine?
The InChIKey is AOMCPJNWXQKZJS-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H13N3/c1-6(2)8(9)3-7-4-10-5-11-7/h4-5,8H,1,3,9H2,2H3,(H,10,11)/t8-/m0/s1.
What are the key properties of (2S)-1-(1H-imidazol-5-yl)-3-methylbut-3-en-2-amine?
(2S)-1-(1H-imidazol-5-yl)-3-methylbut-3-en-2-amine has a molecular weight of 151.21 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-imidazol-5-yl)-3-methylbut-3-en-2-amine is sourced from PubChem (CID 126613398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).