2,6-ditert-butyl-4-[(1R)-1,3-diaminopropyl]phenol;hydrochloride

C17H31ClN2O — CID 171197796

IUPAC2,6-ditert-butyl-4-[(1R)-1,3-diaminopropyl]phenol;hydrochloride
SMILESCC(C)(C)c1cc([C@H](N)CCN)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C17H30N2O.ClH/c1-16(2,3)12-9-11(14(19)7-8-18)10-13(15(12)20)17(4,5)6;/h9-10,14,20H,7-8,18-19H2,1-6H3;1H/t14-;/m1./s1
InChIKeyPKOPANSXTUOVPU-PFEQFJNWSA-N
MW314.90 g/mol
LogP3.76
Rot. Bonds3

About 2,6-ditert-butyl-4-[(1R)-1,3-diaminopropyl]phenol;hydrochloride

2,6-ditert-butyl-4-[(1R)-1,3-diaminopropyl]phenol;hydrochloride (PubChem CID 171197796) has the molecular formula C17H31ClN2O and a molecular weight of 314.90 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(1R)-1,3-diaminopropyl]phenol;hydrochloride.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(1R)-1,3-diaminopropyl]phenol;hydrochloride
PubChem CID171197796
Molecular FormulaC17H31ClN2O
Molecular Weight314.90 g/mol
Exact Mass314.21
IUPAC Name2,6-ditert-butyl-4-[(1R)-1,3-diaminopropyl]phenol;hydrochloride
SMILESCC(C)(C)c1cc([C@H](N)CCN)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C17H30N2O.ClH/c1-16(2,3)12-9-11(14(19)7-8-18)10-13(15(12)20)17(4,5)6;/h9-10,14,20H,7-8,18-19H2,1-6H3;1H/t14-;/m1./s1
InChIKeyPKOPANSXTUOVPU-PFEQFJNWSA-N
XLogP3.76
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.90
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1R)-1-amino-3-fluoropropyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197822
4-[(1R)-1-aminopropyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197802
4-[(1R)-1-amino-2-cyclopropylethyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197816
3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide
CID 170875716
2,6-ditert-butyl-4-[1,4,4-tris(3,5-ditert-butyl-4-hydroxyphenyl)butyl]phenol
CID 22725890
3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;hydrate
CID 170872551
4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2,6-ditert-butylphenol;hydrochloride
CID 171266472
2,6-ditert-butyl-4-[1,2,2-tris(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
CID 22725873
4-[(1S)-1-aminoprop-2-enyl]-2,6-ditert-butylphenol;hydrochloride
CID 171217313
4-[(1S,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2,6-ditert-butylphenol;hydrochloride
CID 171237395
4-[(1S,2R)-1-amino-2-hydroxypentyl]-2,6-ditert-butylphenol
CID 171162047
4-[(1S,2R)-1-amino-2-hydroxypropyl]-2,6-ditert-butylphenol
CID 171162043

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(1R)-1,3-diaminopropyl]phenol;hydrochloride?
The IUPAC name of 2,6-ditert-butyl-4-[(1R)-1,3-diaminopropyl]phenol;hydrochloride (CID 171197796) is 2,6-ditert-butyl-4-[(1R)-1,3-diaminopropyl]phenol;hydrochloride.
What is the SMILES notation for 2,6-ditert-butyl-4-[(1R)-1,3-diaminopropyl]phenol;hydrochloride?
The canonical SMILES for 2,6-ditert-butyl-4-[(1R)-1,3-diaminopropyl]phenol;hydrochloride is CC(C)(C)c1cc([C@H](N)CCN)cc(C(C)(C)C)c1O.Cl.
What is the InChIKey of 2,6-ditert-butyl-4-[(1R)-1,3-diaminopropyl]phenol;hydrochloride?
The InChIKey is PKOPANSXTUOVPU-PFEQFJNWSA-N. The full InChI is InChI=1S/C17H30N2O.ClH/c1-16(2,3)12-9-11(14(19)7-8-18)10-13(15(12)20)17(4,5)6;/h9-10,14,20H,7-8,18-19H2,1-6H3;1H/t14-;/m1./s1.
What are the key properties of 2,6-ditert-butyl-4-[(1R)-1,3-diaminopropyl]phenol;hydrochloride?
2,6-ditert-butyl-4-[(1R)-1,3-diaminopropyl]phenol;hydrochloride has a molecular weight of 314.90 g/mol, XLogP of 3.76, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(1R)-1,3-diaminopropyl]phenol;hydrochloride is sourced from PubChem (CID 171197796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).