4-[(2S)-2-aminopropyl]phenol;(4S)-5-(4-hydroxyphenyl)-4-methylpentan-2-one;hydrochloride

C21H30ClNO3 — CID 158091851

IUPAC4-[(2S)-2-aminopropyl]phenol;(4S)-5-(4-hydroxyphenyl)-4-methylpentan-2-one;hydrochloride
SMILESCC(=O)C[C@@H](C)Cc1ccc(O)cc1.C[C@H](N)Cc1ccc(O)cc1.Cl
InChIInChI=1S/C12H16O2.C9H13NO.ClH/c1-9(7-10(2)13)8-11-3-5-12(14)6-4-11;1-7(10)6-8-2-4-9(11)5-3-8;/h3-6,9,14H,7-8H2,1-2H3;2-5,7,11H,6,10H2,1H3;1H/t9-;7-;/m10./s1
InChIKeyRNWQSHFFOFQTQJ-FIJWQQMXSA-N
MW379.93 g/mol
LogP4.25
Rot. Bonds6

About 4-[(2S)-2-aminopropyl]phenol;(4S)-5-(4-hydroxyphenyl)-4-methylpentan-2-one;hydrochloride

4-[(2S)-2-aminopropyl]phenol;(4S)-5-(4-hydroxyphenyl)-4-methylpentan-2-one;hydrochloride (PubChem CID 158091851) has the molecular formula C21H30ClNO3 and a molecular weight of 379.93 g/mol. Its IUPAC name is 4-[(2S)-2-aminopropyl]phenol;(4S)-5-(4-hydroxyphenyl)-4-methylpentan-2-one;hydrochloride.

Molecular Properties

Compound Name4-[(2S)-2-aminopropyl]phenol;(4S)-5-(4-hydroxyphenyl)-4-methylpentan-2-one;hydrochloride
PubChem CID158091851
Molecular FormulaC21H30ClNO3
Molecular Weight379.93 g/mol
Exact Mass379.19
IUPAC Name4-[(2S)-2-aminopropyl]phenol;(4S)-5-(4-hydroxyphenyl)-4-methylpentan-2-one;hydrochloride
SMILESCC(=O)C[C@@H](C)Cc1ccc(O)cc1.C[C@H](N)Cc1ccc(O)cc1.Cl
InChIInChI=1S/C12H16O2.C9H13NO.ClH/c1-9(7-10(2)13)8-11-3-5-12(14)6-4-11;1-7(10)6-8-2-4-9(11)5-3-8;/h3-6,9,14H,7-8H2,1-2H3;2-5,7,11H,6,10H2,1H3;1H/t9-;7-;/m10./s1
InChIKeyRNWQSHFFOFQTQJ-FIJWQQMXSA-N
XLogP4.25
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.93
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S)-2-aminopropyl]phenol;hydrochloride
CID 90673532
4-(2-aminopropyl)phenol;dihydrobromide
CID 23615767
4-[(2S)-2-aminopropyl]phenol;methanol
CID 142971966
4-(4-hydroxyphenyl)-3-methylbutanoic acid
CID 23378394
5-(4-bromophenyl)-4-methylpentan-2-one
CID 64718506
(2R)-2-amino-1-(4-hydroxyphenyl)-4-methylpentan-3-one
CID 139478348
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893
5-(4-hydroxy-3-methylphenyl)-4-methylpentan-2-one
CID 83922980
4-methyl-5-(4-phenoxyphenyl)pentan-2-one
CID 83938966
4-(3-amino-2-methylpropyl)phenol;ethane
CID 170743294
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-aminopropyl]phenol;(4S)-5-(4-hydroxyphenyl)-4-methylpentan-2-one;hydrochloride?
The IUPAC name of 4-[(2S)-2-aminopropyl]phenol;(4S)-5-(4-hydroxyphenyl)-4-methylpentan-2-one;hydrochloride (CID 158091851) is 4-[(2S)-2-aminopropyl]phenol;(4S)-5-(4-hydroxyphenyl)-4-methylpentan-2-one;hydrochloride.
What is the SMILES notation for 4-[(2S)-2-aminopropyl]phenol;(4S)-5-(4-hydroxyphenyl)-4-methylpentan-2-one;hydrochloride?
The canonical SMILES for 4-[(2S)-2-aminopropyl]phenol;(4S)-5-(4-hydroxyphenyl)-4-methylpentan-2-one;hydrochloride is CC(=O)C[C@@H](C)Cc1ccc(O)cc1.C[C@H](N)Cc1ccc(O)cc1.Cl.
What is the InChIKey of 4-[(2S)-2-aminopropyl]phenol;(4S)-5-(4-hydroxyphenyl)-4-methylpentan-2-one;hydrochloride?
The InChIKey is RNWQSHFFOFQTQJ-FIJWQQMXSA-N. The full InChI is InChI=1S/C12H16O2.C9H13NO.ClH/c1-9(7-10(2)13)8-11-3-5-12(14)6-4-11;1-7(10)6-8-2-4-9(11)5-3-8;/h3-6,9,14H,7-8H2,1-2H3;2-5,7,11H,6,10H2,1H3;1H/t9-;7-;/m10./s1.
What are the key properties of 4-[(2S)-2-aminopropyl]phenol;(4S)-5-(4-hydroxyphenyl)-4-methylpentan-2-one;hydrochloride?
4-[(2S)-2-aminopropyl]phenol;(4S)-5-(4-hydroxyphenyl)-4-methylpentan-2-one;hydrochloride has a molecular weight of 379.93 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-aminopropyl]phenol;(4S)-5-(4-hydroxyphenyl)-4-methylpentan-2-one;hydrochloride is sourced from PubChem (CID 158091851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).