(3S)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)propanenitrile;hydrochloride

C17H27ClN2O — CID 171259898

IUPAC(3S)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)propanenitrile;hydrochloride
SMILESCC(C)(C)c1cc([C@@H](N)CC#N)c(O)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-16(2,3)11-9-12(14(19)7-8-18)15(20)13(10-11)17(4,5)6;/h9-10,14,20H,7,19H2,1-6H3;1H/t14-;/m0./s1
InChIKeyZLCWQTFZRWCQLQ-UQKRIMTDSA-N
MW310.87 g/mol
LogP4.32
Rot. Bonds2

About (3S)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)propanenitrile;hydrochloride

(3S)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)propanenitrile;hydrochloride (PubChem CID 171259898) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is (3S)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)propanenitrile;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)propanenitrile;hydrochloride
PubChem CID171259898
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name(3S)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)propanenitrile;hydrochloride
SMILESCC(C)(C)c1cc([C@@H](N)CC#N)c(O)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-16(2,3)11-9-12(14(19)7-8-18)15(20)13(10-11)17(4,5)6;/h9-10,14,20H,7,19H2,1-6H3;1H/t14-;/m0./s1
InChIKeyZLCWQTFZRWCQLQ-UQKRIMTDSA-N
XLogP4.32
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
2-[(1S)-1-amino-4-methylpentyl]-4,6-ditert-butylphenol;hydrochloride
CID 171221472
2-(1-amino-3-hydroxypropyl)-4,6-ditert-butylphenol;hydrochloride
CID 170874618
2-(3,5-ditert-butyl-2-hydroxyphenyl)propanedinitrile
CID 13414640
2-[(1R)-1-amino-2,2-dimethylpropyl]-4,6-ditert-butylphenol;hydrochloride
CID 171247011
2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-ditert-butylphenol;hydrochloride
CID 171247002
(3R)-3-(3,5-ditert-butyl-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306669
bis(2,4-ditert-butyl-6-propan-2-ylphenol);hydrazine
CID 174939437
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
(3R)-3-amino-3-(3-amino-2-hydroxy-5-methylphenyl)propanenitrile
CID 130679725

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)propanenitrile;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)propanenitrile;hydrochloride (CID 171259898) is (3S)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)propanenitrile;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)propanenitrile;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)propanenitrile;hydrochloride is CC(C)(C)c1cc([C@@H](N)CC#N)c(O)c(C(C)(C)C)c1.Cl.
What is the InChIKey of (3S)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)propanenitrile;hydrochloride?
The InChIKey is ZLCWQTFZRWCQLQ-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H26N2O.ClH/c1-16(2,3)11-9-12(14(19)7-8-18)15(20)13(10-11)17(4,5)6;/h9-10,14,20H,7,19H2,1-6H3;1H/t14-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)propanenitrile;hydrochloride?
(3S)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)propanenitrile;hydrochloride has a molecular weight of 310.87 g/mol, XLogP of 4.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)propanenitrile;hydrochloride is sourced from PubChem (CID 171259898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).