7-amino-1-(4-hydroxyphenyl)heptan-2-one

C13H19NO2 — CID 116550069

IUPAC7-amino-1-(4-hydroxyphenyl)heptan-2-one
SMILESNCCCCCC(=O)Cc1ccc(O)cc1
InChIInChI=1S/C13H19NO2/c14-9-3-1-2-4-13(16)10-11-5-7-12(15)8-6-11/h5-8,15H,1-4,9-10,14H2
InChIKeyXISJTEPGYVKVAE-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.02
Rot. Bonds7

About 7-amino-1-(4-hydroxyphenyl)heptan-2-one

7-amino-1-(4-hydroxyphenyl)heptan-2-one (PubChem CID 116550069) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 7-amino-1-(4-hydroxyphenyl)heptan-2-one.

Molecular Properties

Compound Name7-amino-1-(4-hydroxyphenyl)heptan-2-one
PubChem CID116550069
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name7-amino-1-(4-hydroxyphenyl)heptan-2-one
SMILESNCCCCCC(=O)Cc1ccc(O)cc1
InChIInChI=1S/C13H19NO2/c14-9-3-1-2-4-13(16)10-11-5-7-12(15)8-6-11/h5-8,15H,1-4,9-10,14H2
InChIKeyXISJTEPGYVKVAE-UHFFFAOYSA-N
XLogP2.02
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-amino-1-(4-chlorophenyl)heptan-2-one
CID 116549885
6-amino-1-(4-bromophenyl)hexan-2-one
CID 116572013
6-amino-1-phenylhexan-2-one
CID 57063081
1,3-bis(4-hydroxyphenyl)propan-2-one
CID 159297209
5-amino-1-pyridin-4-ylpentan-2-one
CID 116553409
6-amino-1-(2,3-dihydro-1H-inden-5-yl)hexan-2-one
CID 116572068
1-(4-chlorophenyl)-8-hydroxyoctan-2-one
CID 57297680
1-[4-(hydroxymethyl)phenyl]henicosan-2-one
CID 156644119
N-(6-aminohexyl)-N'-[2-(4-hydroxyphenyl)ethyl]dodecanediamide
CID 56967020
N-(6-aminohexyl)-N'-[2-(4-hydroxyphenyl)ethyl]hexanediamide
CID 56967019
5-amino-1-(4-hydroxyphenyl)hexan-2-one
CID 116571734
6-amino-1-(3-chlorophenyl)hexan-2-one
CID 116571976

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(4-hydroxyphenyl)heptan-2-one?
The IUPAC name of 7-amino-1-(4-hydroxyphenyl)heptan-2-one (CID 116550069) is 7-amino-1-(4-hydroxyphenyl)heptan-2-one.
What is the SMILES notation for 7-amino-1-(4-hydroxyphenyl)heptan-2-one?
The canonical SMILES for 7-amino-1-(4-hydroxyphenyl)heptan-2-one is NCCCCCC(=O)Cc1ccc(O)cc1.
What is the InChIKey of 7-amino-1-(4-hydroxyphenyl)heptan-2-one?
The InChIKey is XISJTEPGYVKVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c14-9-3-1-2-4-13(16)10-11-5-7-12(15)8-6-11/h5-8,15H,1-4,9-10,14H2.
What are the key properties of 7-amino-1-(4-hydroxyphenyl)heptan-2-one?
7-amino-1-(4-hydroxyphenyl)heptan-2-one has a molecular weight of 221.30 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(4-hydroxyphenyl)heptan-2-one is sourced from PubChem (CID 116550069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).