2-(1,4,7,10,13-pentazacyclopentadec-2-ylmethyl)phenol

C17H31N5O — CID 21338454

IUPAC2-(1,4,7,10,13-pentazacyclopentadec-2-ylmethyl)phenol
SMILESOc1ccccc1CC1CNCCNCCNCCNCCN1
InChIInChI=1S/C17H31N5O/c23-17-4-2-1-3-15(17)13-16-14-21-10-9-19-6-5-18-7-8-20-11-12-22-16/h1-4,16,18-23H,5-14H2
InChIKeyAXFYUWLDCPGECC-UHFFFAOYSA-N
MW321.47 g/mol
LogP-0.74
Rot. Bonds2

About 2-(1,4,7,10,13-pentazacyclopentadec-2-ylmethyl)phenol

2-(1,4,7,10,13-pentazacyclopentadec-2-ylmethyl)phenol (PubChem CID 21338454) has the molecular formula C17H31N5O and a molecular weight of 321.47 g/mol. Its IUPAC name is 2-(1,4,7,10,13-pentazacyclopentadec-2-ylmethyl)phenol.

Molecular Properties

Compound Name2-(1,4,7,10,13-pentazacyclopentadec-2-ylmethyl)phenol
PubChem CID21338454
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC Name2-(1,4,7,10,13-pentazacyclopentadec-2-ylmethyl)phenol
SMILESOc1ccccc1CC1CNCCNCCNCCNCCN1
InChIInChI=1S/C17H31N5O/c23-17-4-2-1-3-15(17)13-16-14-21-10-9-19-6-5-18-7-8-20-11-12-22-16/h1-4,16,18-23H,5-14H2
InChIKeyAXFYUWLDCPGECC-UHFFFAOYSA-N
XLogP-0.74
TPSA80.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.47
LogP ≤ 5-0.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(2S)-piperazin-2-yl]methyl]-1H-indole
CID 59208274
3-(piperazin-2-ylmethyl)-1H-indole;dihydrochloride
CID 140992063
2-(pyrrolidin-3-ylmethyl)phenol
CID 82599560
2-benzyl-1,4,7,10,13-pentazacyclopentadecane;dichloromanganese
CID 59891255
2-[[2,3-dichloro-4-(1,4,8,11-tetrazacyclotetradec-5-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 91582877
2-(azetidin-3-ylmethyl)phenol;hydrochloride
CID 170913706
1-methyl-3-(piperazin-2-ylmethyl)indole
CID 84625891
(2S)-2-benzyl-1,4-diazocane
CID 101486734
2-methyl-5-(piperazin-2-ylmethyl)phenol
CID 22342761
(2S)-2-[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 174210894
4-(1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl)aniline
CID 139968432
5-[(2-hydroxyphenyl)methyl]azepan-4-one
CID 84684800

Frequently Asked Questions

What is the IUPAC name of 2-(1,4,7,10,13-pentazacyclopentadec-2-ylmethyl)phenol?
The IUPAC name of 2-(1,4,7,10,13-pentazacyclopentadec-2-ylmethyl)phenol (CID 21338454) is 2-(1,4,7,10,13-pentazacyclopentadec-2-ylmethyl)phenol.
What is the SMILES notation for 2-(1,4,7,10,13-pentazacyclopentadec-2-ylmethyl)phenol?
The canonical SMILES for 2-(1,4,7,10,13-pentazacyclopentadec-2-ylmethyl)phenol is Oc1ccccc1CC1CNCCNCCNCCNCCN1.
What is the InChIKey of 2-(1,4,7,10,13-pentazacyclopentadec-2-ylmethyl)phenol?
The InChIKey is AXFYUWLDCPGECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O/c23-17-4-2-1-3-15(17)13-16-14-21-10-9-19-6-5-18-7-8-20-11-12-22-16/h1-4,16,18-23H,5-14H2.
What are the key properties of 2-(1,4,7,10,13-pentazacyclopentadec-2-ylmethyl)phenol?
2-(1,4,7,10,13-pentazacyclopentadec-2-ylmethyl)phenol has a molecular weight of 321.47 g/mol, XLogP of -0.74, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4,7,10,13-pentazacyclopentadec-2-ylmethyl)phenol is sourced from PubChem (CID 21338454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).