2-[(2S)-2-(but-3-enylamino)pent-4-en-2-yl]phenol

C15H21NO — CID 71421500

IUPAC2-[(2S)-2-(but-3-enylamino)pent-4-en-2-yl]phenol
SMILESC=CCCN[C@@](C)(CC=C)c1ccccc1O
InChIInChI=1S/C15H21NO/c1-4-6-12-16-15(3,11-5-2)13-9-7-8-10-14(13)17/h4-5,7-10,16-17H,1-2,6,11-12H2,3H3/t15-/m0/s1
InChIKeyOXHDQMDHGORXDZ-HNNXBMFYSA-N
MW231.34 g/mol
LogP3.35
Rot. Bonds7

About 2-[(2S)-2-(but-3-enylamino)pent-4-en-2-yl]phenol

2-[(2S)-2-(but-3-enylamino)pent-4-en-2-yl]phenol (PubChem CID 71421500) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-[(2S)-2-(but-3-enylamino)pent-4-en-2-yl]phenol.

Molecular Properties

Compound Name2-[(2S)-2-(but-3-enylamino)pent-4-en-2-yl]phenol
PubChem CID71421500
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name2-[(2S)-2-(but-3-enylamino)pent-4-en-2-yl]phenol
SMILESC=CCCN[C@@](C)(CC=C)c1ccccc1O
InChIInChI=1S/C15H21NO/c1-4-6-12-16-15(3,11-5-2)13-9-7-8-10-14(13)17/h4-5,7-10,16-17H,1-2,6,11-12H2,3H3/t15-/m0/s1
InChIKeyOXHDQMDHGORXDZ-HNNXBMFYSA-N
XLogP3.35
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(but-3-enylamino)pent-4-en-2-yl]phenol?
The IUPAC name of 2-[(2S)-2-(but-3-enylamino)pent-4-en-2-yl]phenol (CID 71421500) is 2-[(2S)-2-(but-3-enylamino)pent-4-en-2-yl]phenol.
What is the SMILES notation for 2-[(2S)-2-(but-3-enylamino)pent-4-en-2-yl]phenol?
The canonical SMILES for 2-[(2S)-2-(but-3-enylamino)pent-4-en-2-yl]phenol is C=CCCN[C@@](C)(CC=C)c1ccccc1O.
What is the InChIKey of 2-[(2S)-2-(but-3-enylamino)pent-4-en-2-yl]phenol?
The InChIKey is OXHDQMDHGORXDZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H21NO/c1-4-6-12-16-15(3,11-5-2)13-9-7-8-10-14(13)17/h4-5,7-10,16-17H,1-2,6,11-12H2,3H3/t15-/m0/s1.
What are the key properties of 2-[(2S)-2-(but-3-enylamino)pent-4-en-2-yl]phenol?
2-[(2S)-2-(but-3-enylamino)pent-4-en-2-yl]phenol has a molecular weight of 231.34 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(but-3-enylamino)pent-4-en-2-yl]phenol is sourced from PubChem (CID 71421500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).