4-[[(4S)-2-amino-3-butyl-4,5-dihydroimidazol-4-yl]methyl]phenol

C14H21N3O — CID 16745778

IUPAC4-[[(4S)-2-amino-3-butyl-4,5-dihydroimidazol-4-yl]methyl]phenol
SMILESCCCCN1C(N)=NC[C@@H]1Cc1ccc(O)cc1
InChIInChI=1S/C14H21N3O/c1-2-3-8-17-12(10-16-14(17)15)9-11-4-6-13(18)7-5-11/h4-7,12,18H,2-3,8-10H2,1H3,(H2,15,16)/t12-/m0/s1
InChIKeyBEPNRMIEWCGLCQ-LBPRGKRZSA-N
MW247.34 g/mol
LogP1.73
Rot. Bonds5

About 4-[[(4S)-2-amino-3-butyl-4,5-dihydroimidazol-4-yl]methyl]phenol

4-[[(4S)-2-amino-3-butyl-4,5-dihydroimidazol-4-yl]methyl]phenol (PubChem CID 16745778) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-[[(4S)-2-amino-3-butyl-4,5-dihydroimidazol-4-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[(4S)-2-amino-3-butyl-4,5-dihydroimidazol-4-yl]methyl]phenol
PubChem CID16745778
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name4-[[(4S)-2-amino-3-butyl-4,5-dihydroimidazol-4-yl]methyl]phenol
SMILESCCCCN1C(N)=NC[C@@H]1Cc1ccc(O)cc1
InChIInChI=1S/C14H21N3O/c1-2-3-8-17-12(10-16-14(17)15)9-11-4-6-13(18)7-5-11/h4-7,12,18H,2-3,8-10H2,1H3,(H2,15,16)/t12-/m0/s1
InChIKeyBEPNRMIEWCGLCQ-LBPRGKRZSA-N
XLogP1.73
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-2-amino-3-butyl-4,5-dihydroimidazol-4-yl]methyl]phenol?
The IUPAC name of 4-[[(4S)-2-amino-3-butyl-4,5-dihydroimidazol-4-yl]methyl]phenol (CID 16745778) is 4-[[(4S)-2-amino-3-butyl-4,5-dihydroimidazol-4-yl]methyl]phenol.
What is the SMILES notation for 4-[[(4S)-2-amino-3-butyl-4,5-dihydroimidazol-4-yl]methyl]phenol?
The canonical SMILES for 4-[[(4S)-2-amino-3-butyl-4,5-dihydroimidazol-4-yl]methyl]phenol is CCCCN1C(N)=NC[C@@H]1Cc1ccc(O)cc1.
What is the InChIKey of 4-[[(4S)-2-amino-3-butyl-4,5-dihydroimidazol-4-yl]methyl]phenol?
The InChIKey is BEPNRMIEWCGLCQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O/c1-2-3-8-17-12(10-16-14(17)15)9-11-4-6-13(18)7-5-11/h4-7,12,18H,2-3,8-10H2,1H3,(H2,15,16)/t12-/m0/s1.
What are the key properties of 4-[[(4S)-2-amino-3-butyl-4,5-dihydroimidazol-4-yl]methyl]phenol?
4-[[(4S)-2-amino-3-butyl-4,5-dihydroimidazol-4-yl]methyl]phenol has a molecular weight of 247.34 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-2-amino-3-butyl-4,5-dihydroimidazol-4-yl]methyl]phenol is sourced from PubChem (CID 16745778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).