N-[3-(hydroxymethyl)phenyl]hept-6-ynamide

C14H17NO2 — CID 113349468

IUPACN-[3-(hydroxymethyl)phenyl]hept-6-ynamide
SMILESC#CCCCCC(=O)Nc1cccc(CO)c1
InChIInChI=1S/C14H17NO2/c1-2-3-4-5-9-14(17)15-13-8-6-7-12(10-13)11-16/h1,6-8,10,16H,3-5,9,11H2,(H,15,17)
InChIKeyMQFLAVGHHIYWIN-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.31
Rot. Bonds6

About N-[3-(hydroxymethyl)phenyl]hept-6-ynamide

N-[3-(hydroxymethyl)phenyl]hept-6-ynamide (PubChem CID 113349468) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)phenyl]hept-6-ynamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)phenyl]hept-6-ynamide
PubChem CID113349468
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC NameN-[3-(hydroxymethyl)phenyl]hept-6-ynamide
SMILESC#CCCCCC(=O)Nc1cccc(CO)c1
InChIInChI=1S/C14H17NO2/c1-2-3-4-5-9-14(17)15-13-8-6-7-12(10-13)11-16/h1,6-8,10,16H,3-5,9,11H2,(H,15,17)
InChIKeyMQFLAVGHHIYWIN-UHFFFAOYSA-N
XLogP2.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[3-(hydroxymethyl)phenyl]butanamide
CID 43707512
N-[3-(3-hydroxypropyl)phenyl]pent-4-ynamide
CID 114028588
N-(3-hydroxyphenyl)hex-5-ynamide
CID 146294114
N-[3-(hydroxymethyl)phenyl]-4-methoxybutanamide
CID 78986765
N-[3-(hydroxymethyl)phenyl]-4-oxopentanamide
CID 62197477
N-[3-(hydroxymethyl)phenyl]propanamide
CID 12959862
N-[3-(hydroxymethyl)phenyl]but-3-enamide
CID 62678719
N-(2-methyl-4-pyridinyl)hept-6-ynamide
CID 123868405
N-[3-[[3-(hexanoylamino)phenyl]methyl]phenyl]hexanamide
CID 101187552
3-(tert-butylamino)-N-[3-(hydroxymethyl)phenyl]propanamide
CID 54927415
(E)-N-[3-(hydroxymethyl)phenyl]-5-phenylpent-4-enamide
CID 111437309
N,N'-bis[3-[(2-phenylacetyl)amino]phenyl]nonanediamide
CID 17235933

Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)phenyl]hept-6-ynamide?
The IUPAC name of N-[3-(hydroxymethyl)phenyl]hept-6-ynamide (CID 113349468) is N-[3-(hydroxymethyl)phenyl]hept-6-ynamide.
What is the SMILES notation for N-[3-(hydroxymethyl)phenyl]hept-6-ynamide?
The canonical SMILES for N-[3-(hydroxymethyl)phenyl]hept-6-ynamide is C#CCCCCC(=O)Nc1cccc(CO)c1.
What is the InChIKey of N-[3-(hydroxymethyl)phenyl]hept-6-ynamide?
The InChIKey is MQFLAVGHHIYWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-2-3-4-5-9-14(17)15-13-8-6-7-12(10-13)11-16/h1,6-8,10,16H,3-5,9,11H2,(H,15,17).
What are the key properties of N-[3-(hydroxymethyl)phenyl]hept-6-ynamide?
N-[3-(hydroxymethyl)phenyl]hept-6-ynamide has a molecular weight of 231.30 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)phenyl]hept-6-ynamide is sourced from PubChem (CID 113349468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).