2-[(1S)-1-amino-4-methylpentyl]-4,6-ditert-butylphenol;hydrochloride

C20H36ClNO — CID 171221472

IUPAC2-[(1S)-1-amino-4-methylpentyl]-4,6-ditert-butylphenol;hydrochloride
SMILESCC(C)CC[C@H](N)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C20H35NO.ClH/c1-13(2)9-10-17(21)15-11-14(19(3,4)5)12-16(18(15)22)20(6,7)8;/h11-13,17,22H,9-10,21H2,1-8H3;1H/t17-;/m0./s1
InChIKeyLLCPSIOLCLWMSU-LMOVPXPDSA-N
MW341.97 g/mol
LogP5.84
Rot. Bonds4

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

2-[(1S)-1-amino-4-methylpentyl]-4,6-ditert-butylphenol;hydrochloride (PubChem CID 171221472) has the molecular formula C20H36ClNO and a molecular weight of 341.97 g/mol. Its IUPAC name is 2-[(1S)-1-amino-4-methylpentyl]-4,6-ditert-butylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-4-methylpentyl]-4,6-ditert-butylphenol;hydrochloride
PubChem CID171221472
Molecular FormulaC20H36ClNO
Molecular Weight341.97 g/mol
Exact Mass341.25
IUPAC Name2-[(1S)-1-amino-4-methylpentyl]-4,6-ditert-butylphenol;hydrochloride
SMILESCC(C)CC[C@H](N)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C20H35NO.ClH/c1-13(2)9-10-17(21)15-11-14(19(3,4)5)12-16(18(15)22)20(6,7)8;/h11-13,17,22H,9-10,21H2,1-8H3;1H/t17-;/m0./s1
InChIKeyLLCPSIOLCLWMSU-LMOVPXPDSA-N
XLogP5.84
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.97
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-amino-3-hydroxypropyl)-4,6-ditert-butylphenol;hydrochloride
CID 170874618
2-[(1S)-1-amino-2-fluoroethyl]-4,6-ditert-butylphenol;hydrochloride
CID 171201880
2-[(1S)-1-amino-2-hydroxyethyl]-4,6-ditert-butylphenol
CID 66515999
(3S)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)propanenitrile;hydrochloride
CID 171259898
2-[(1R)-1-amino-2,2-dimethylpropyl]-4,6-ditert-butylphenol;hydrochloride
CID 171247011
bis(2,4-ditert-butyl-6-propan-2-ylphenol);hydrazine
CID 174939437
2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-ditert-butylphenol;hydrochloride
CID 171247002
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4,6-ditert-butylphenol
CID 171261580
2-[(R)-amino(cyclopropyl)methyl]-4,6-ditert-butylphenol;hydrochloride
CID 171201914
4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2,6-ditert-butylphenol;hydrochloride
CID 171266472
2-[(1S)-1-amino-4-methylpentyl]-4-chloro-6-methylphenol;hydrochloride
CID 171234640
methyl (2R)-2-amino-2-(3,5-ditert-butyl-2-hydroxyphenyl)acetate
CID 171221473

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-4-methylpentyl]-4,6-ditert-butylphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-4-methylpentyl]-4,6-ditert-butylphenol;hydrochloride (CID 171221472) is 2-[(1S)-1-amino-4-methylpentyl]-4,6-ditert-butylphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-4-methylpentyl]-4,6-ditert-butylphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-4-methylpentyl]-4,6-ditert-butylphenol;hydrochloride is CC(C)CC[C@H](N)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.Cl.
What is the InChIKey of 2-[(1S)-1-amino-4-methylpentyl]-4,6-ditert-butylphenol;hydrochloride?
The InChIKey is LLCPSIOLCLWMSU-LMOVPXPDSA-N. The full InChI is InChI=1S/C20H35NO.ClH/c1-13(2)9-10-17(21)15-11-14(19(3,4)5)12-16(18(15)22)20(6,7)8;/h11-13,17,22H,9-10,21H2,1-8H3;1H/t17-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-4-methylpentyl]-4,6-ditert-butylphenol;hydrochloride?
2-[(1S)-1-amino-4-methylpentyl]-4,6-ditert-butylphenol;hydrochloride has a molecular weight of 341.97 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-4-methylpentyl]-4,6-ditert-butylphenol;hydrochloride is sourced from PubChem (CID 171221472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).