3-[(1S)-1-(3-methylbut-2-enylamino)ethyl]phenol

C13H19NO — CID 122156905

IUPAC3-[(1S)-1-(3-methylbut-2-enylamino)ethyl]phenol
SMILESCC(C)=CCN[C@@H](C)c1cccc(O)c1
InChIInChI=1S/C13H19NO/c1-10(2)7-8-14-11(3)12-5-4-6-13(15)9-12/h4-7,9,11,14-15H,8H2,1-3H3/t11-/m0/s1
InChIKeyYDPWTRPHVUITSW-NSHDSACASA-N
MW205.30 g/mol
LogP3.01
Rot. Bonds4

About 3-[(1S)-1-(3-methylbut-2-enylamino)ethyl]phenol

3-[(1S)-1-(3-methylbut-2-enylamino)ethyl]phenol (PubChem CID 122156905) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 3-[(1S)-1-(3-methylbut-2-enylamino)ethyl]phenol.

Molecular Properties

Compound Name3-[(1S)-1-(3-methylbut-2-enylamino)ethyl]phenol
PubChem CID122156905
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name3-[(1S)-1-(3-methylbut-2-enylamino)ethyl]phenol
SMILESCC(C)=CCN[C@@H](C)c1cccc(O)c1
InChIInChI=1S/C13H19NO/c1-10(2)7-8-14-11(3)12-5-4-6-13(15)9-12/h4-7,9,11,14-15H,8H2,1-3H3/t11-/m0/s1
InChIKeyYDPWTRPHVUITSW-NSHDSACASA-N
XLogP3.01
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.01
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

N-[(1R)-1-(3-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine
CID 103578383
N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methylbut-2-en-1-amine
CID 107900149
3-[1-(hydroxyamino)ethyl]phenol
CID 82684421
3-[(1R)-1-(2-bromoprop-2-enylamino)ethyl]phenol
CID 124596699
3-[1-(2,2-difluoroethylamino)ethyl]phenol
CID 115405831
N-[1-(3,5-dimethylphenyl)ethyl]-3-methylbut-2-en-1-amine
CID 106180105
3-[1-(2,2-dimethoxyethylamino)ethyl]phenol
CID 60816650
3-[1-(2,3,3-trimethylbutylamino)ethyl]phenol
CID 83141752
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3-methylbut-2-en-1-amine
CID 106180416
3-[1-(cyclobutylmethylamino)ethyl]phenol
CID 43298395
3-[1-(2-phenylethylamino)ethyl]phenol
CID 43194109
3-[1-(2-methylpentylamino)ethyl]phenol
CID 43748423

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(3-methylbut-2-enylamino)ethyl]phenol?
The IUPAC name of 3-[(1S)-1-(3-methylbut-2-enylamino)ethyl]phenol (CID 122156905) is 3-[(1S)-1-(3-methylbut-2-enylamino)ethyl]phenol.
What is the SMILES notation for 3-[(1S)-1-(3-methylbut-2-enylamino)ethyl]phenol?
The canonical SMILES for 3-[(1S)-1-(3-methylbut-2-enylamino)ethyl]phenol is CC(C)=CCN[C@@H](C)c1cccc(O)c1.
What is the InChIKey of 3-[(1S)-1-(3-methylbut-2-enylamino)ethyl]phenol?
The InChIKey is YDPWTRPHVUITSW-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO/c1-10(2)7-8-14-11(3)12-5-4-6-13(15)9-12/h4-7,9,11,14-15H,8H2,1-3H3/t11-/m0/s1.
What are the key properties of 3-[(1S)-1-(3-methylbut-2-enylamino)ethyl]phenol?
3-[(1S)-1-(3-methylbut-2-enylamino)ethyl]phenol has a molecular weight of 205.30 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(3-methylbut-2-enylamino)ethyl]phenol is sourced from PubChem (CID 122156905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).