4-[(1S)-1-aminoprop-2-enyl]-2,6-ditert-butylphenol;hydrochloride

C17H28ClNO — CID 171217313

IUPAC4-[(1S)-1-aminoprop-2-enyl]-2,6-ditert-butylphenol;hydrochloride
SMILESC=C[C@H](N)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C17H27NO.ClH/c1-8-14(18)11-9-12(16(2,3)4)15(19)13(10-11)17(5,6)7;/h8-10,14,19H,1,18H2,2-7H3;1H/t14-;/m0./s1
InChIKeyNPBSHJRWDHBQPD-UQKRIMTDSA-N
MW297.87 g/mol
LogP4.59
Rot. Bonds2

About 4-[(1S)-1-aminoprop-2-enyl]-2,6-ditert-butylphenol;hydrochloride

4-[(1S)-1-aminoprop-2-enyl]-2,6-ditert-butylphenol;hydrochloride (PubChem CID 171217313) has the molecular formula C17H28ClNO and a molecular weight of 297.87 g/mol. Its IUPAC name is 4-[(1S)-1-aminoprop-2-enyl]-2,6-ditert-butylphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-aminoprop-2-enyl]-2,6-ditert-butylphenol;hydrochloride
PubChem CID171217313
Molecular FormulaC17H28ClNO
Molecular Weight297.87 g/mol
Exact Mass297.19
IUPAC Name4-[(1S)-1-aminoprop-2-enyl]-2,6-ditert-butylphenol;hydrochloride
SMILESC=C[C@H](N)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C17H27NO.ClH/c1-8-14(18)11-9-12(16(2,3)4)15(19)13(10-11)17(5,6)7;/h8-10,14,19H,1,18H2,2-7H3;1H/t14-;/m0./s1
InChIKeyNPBSHJRWDHBQPD-UQKRIMTDSA-N
XLogP4.59
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.87
LogP ≤ 54.59
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

4-[(1R)-1-aminopropyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197802
methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)but-3-enoate
CID 88850846
2,6-ditert-butyl-4-[1,2,2-tris(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
CID 22725873
2,6-ditert-butyl-4-[(1R)-1,3-diaminopropyl]phenol;hydrochloride
CID 171197796
4-[(1S)-1-aminoprop-2-enyl]-2,6-dimethoxyphenol;hydrochloride
CID 171219306
4-[(1S,2R)-1-amino-2-hydroxypropyl]-2,6-ditert-butylphenol
CID 171162043
4-(2-amino-1-hydroxypropyl)-2,6-ditert-butylphenol
CID 43209074
4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-ditert-butylphenol;hydrochloride
CID 171162052
4-[(1R)-1-amino-2-cyclopropylethyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197816
(1S)-1-(4-tert-butylphenyl)prop-2-en-1-amine;hydrochloride
CID 171221389
4-[(1R)-1-amino-3-fluoropropyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197822
4-[(1S,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2,6-ditert-butylphenol;hydrochloride
CID 171237395

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoprop-2-enyl]-2,6-ditert-butylphenol;hydrochloride?
The IUPAC name of 4-[(1S)-1-aminoprop-2-enyl]-2,6-ditert-butylphenol;hydrochloride (CID 171217313) is 4-[(1S)-1-aminoprop-2-enyl]-2,6-ditert-butylphenol;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-aminoprop-2-enyl]-2,6-ditert-butylphenol;hydrochloride?
The canonical SMILES for 4-[(1S)-1-aminoprop-2-enyl]-2,6-ditert-butylphenol;hydrochloride is C=C[C@H](N)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cl.
What is the InChIKey of 4-[(1S)-1-aminoprop-2-enyl]-2,6-ditert-butylphenol;hydrochloride?
The InChIKey is NPBSHJRWDHBQPD-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H27NO.ClH/c1-8-14(18)11-9-12(16(2,3)4)15(19)13(10-11)17(5,6)7;/h8-10,14,19H,1,18H2,2-7H3;1H/t14-;/m0./s1.
What are the key properties of 4-[(1S)-1-aminoprop-2-enyl]-2,6-ditert-butylphenol;hydrochloride?
4-[(1S)-1-aminoprop-2-enyl]-2,6-ditert-butylphenol;hydrochloride has a molecular weight of 297.87 g/mol, XLogP of 4.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminoprop-2-enyl]-2,6-ditert-butylphenol;hydrochloride is sourced from PubChem (CID 171217313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).