2-amino-4-[(2R)-2,4,5,5-tetramethylhexyl]phenol;carbon dioxide

C17H27NO3 — CID 158506742

IUPAC2-amino-4-[(2R)-2,4,5,5-tetramethylhexyl]phenol;carbon dioxide
SMILESCC(C[C@@H](C)Cc1ccc(O)c(N)c1)C(C)(C)C.O=C=O
InChIInChI=1S/C16H27NO.CO2/c1-11(8-12(2)16(3,4)5)9-13-6-7-15(18)14(17)10-13;2-1-3/h6-7,10-12,18H,8-9,17H2,1-5H3;/t11-,12?;/m1./s1
InChIKeyHKOANLHJEYDBKE-BAVFUAOSSA-N
MW293.41 g/mol
LogP3.64
Rot. Bonds4

About 2-amino-4-[(2R)-2,4,5,5-tetramethylhexyl]phenol;carbon dioxide

2-amino-4-[(2R)-2,4,5,5-tetramethylhexyl]phenol;carbon dioxide (PubChem CID 158506742) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-amino-4-[(2R)-2,4,5,5-tetramethylhexyl]phenol;carbon dioxide.

Molecular Properties

Compound Name2-amino-4-[(2R)-2,4,5,5-tetramethylhexyl]phenol;carbon dioxide
PubChem CID158506742
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name2-amino-4-[(2R)-2,4,5,5-tetramethylhexyl]phenol;carbon dioxide
SMILESCC(C[C@@H](C)Cc1ccc(O)c(N)c1)C(C)(C)C.O=C=O
InChIInChI=1S/C16H27NO.CO2/c1-11(8-12(2)16(3,4)5)9-13-6-7-15(18)14(17)10-13;2-1-3/h6-7,10-12,18H,8-9,17H2,1-5H3;/t11-,12?;/m1./s1
InChIKeyHKOANLHJEYDBKE-BAVFUAOSSA-N
XLogP3.64
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[2-hydroxy-5-[(2S)-2,4,5,5-tetramethylhexyl]phenyl]propanamide
CID 163510754
1-tert-butyl-4-(2,4,5,5-tetramethylhexyl)benzene
CID 57303246
2-amino-4-(2-methylpentyl)phenol;aniline
CID 177369380
methyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate
CID 86019498
2-amino-4-(2-methylbutylsulfanylmethyl)phenol
CID 107748818
(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 70213265
2-amino-4-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)aniline
CID 159897001
2-amino-4-[(propan-2-ylamino)methyl]phenol
CID 84657542
2-amino-4-(methylsulfonylmethyl)phenol
CID 117221684
2-amino-4-(hydroxymethyl)phenol
CID 12000270
2-amino-4-[[bis(2-methylpropyl)amino]methyl]phenol
CID 43587541
2-amino-4-chlorophenol;carbon dioxide
CID 160735272

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2R)-2,4,5,5-tetramethylhexyl]phenol;carbon dioxide?
The IUPAC name of 2-amino-4-[(2R)-2,4,5,5-tetramethylhexyl]phenol;carbon dioxide (CID 158506742) is 2-amino-4-[(2R)-2,4,5,5-tetramethylhexyl]phenol;carbon dioxide.
What is the SMILES notation for 2-amino-4-[(2R)-2,4,5,5-tetramethylhexyl]phenol;carbon dioxide?
The canonical SMILES for 2-amino-4-[(2R)-2,4,5,5-tetramethylhexyl]phenol;carbon dioxide is CC(C[C@@H](C)Cc1ccc(O)c(N)c1)C(C)(C)C.O=C=O.
What is the InChIKey of 2-amino-4-[(2R)-2,4,5,5-tetramethylhexyl]phenol;carbon dioxide?
The InChIKey is HKOANLHJEYDBKE-BAVFUAOSSA-N. The full InChI is InChI=1S/C16H27NO.CO2/c1-11(8-12(2)16(3,4)5)9-13-6-7-15(18)14(17)10-13;2-1-3/h6-7,10-12,18H,8-9,17H2,1-5H3;/t11-,12?;/m1./s1.
What are the key properties of 2-amino-4-[(2R)-2,4,5,5-tetramethylhexyl]phenol;carbon dioxide?
2-amino-4-[(2R)-2,4,5,5-tetramethylhexyl]phenol;carbon dioxide has a molecular weight of 293.41 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2R)-2,4,5,5-tetramethylhexyl]phenol;carbon dioxide is sourced from PubChem (CID 158506742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).