[13-amino-6-(hydroxymethyl)-13-methyl-1,4,8,11-tetrazacyclotetradec-6-yl]methanol

C13H31N5O2 — CID 102468489

IUPAC[13-amino-6-(hydroxymethyl)-13-methyl-1,4,8,11-tetrazacyclotetradec-6-yl]methanol
SMILESCC1(N)CNCCNCC(CO)(CO)CNCCNC1
InChIInChI=1S/C13H31N5O2/c1-12(14)6-15-2-4-17-8-13(10-19,11-20)9-18-5-3-16-7-12/h15-20H,2-11,14H2,1H3
InChIKeyFCEHVSRCBACZCV-UHFFFAOYSA-N
MW289.42 g/mol
LogP-2.95
Rot. Bonds2

About [13-amino-6-(hydroxymethyl)-13-methyl-1,4,8,11-tetrazacyclotetradec-6-yl]methanol

[13-amino-6-(hydroxymethyl)-13-methyl-1,4,8,11-tetrazacyclotetradec-6-yl]methanol (PubChem CID 102468489) has the molecular formula C13H31N5O2 and a molecular weight of 289.42 g/mol. Its IUPAC name is [13-amino-6-(hydroxymethyl)-13-methyl-1,4,8,11-tetrazacyclotetradec-6-yl]methanol.

Molecular Properties

Compound Name[13-amino-6-(hydroxymethyl)-13-methyl-1,4,8,11-tetrazacyclotetradec-6-yl]methanol
PubChem CID102468489
Molecular FormulaC13H31N5O2
Molecular Weight289.42 g/mol
Exact Mass289.25
IUPAC Name[13-amino-6-(hydroxymethyl)-13-methyl-1,4,8,11-tetrazacyclotetradec-6-yl]methanol
SMILESCC1(N)CNCCNCC(CO)(CO)CNCCNC1
InChIInChI=1S/C13H31N5O2/c1-12(14)6-15-2-4-17-8-13(10-19,11-20)9-18-5-3-16-7-12/h15-20H,2-11,14H2,1H3
InChIKeyFCEHVSRCBACZCV-UHFFFAOYSA-N
XLogP-2.95
TPSA114.60 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.42
LogP ≤ 5-2.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [13-amino-6-(hydroxymethyl)-13-methyl-1,4,8,11-tetrazacyclotetradec-6-yl]methanol?
The IUPAC name of [13-amino-6-(hydroxymethyl)-13-methyl-1,4,8,11-tetrazacyclotetradec-6-yl]methanol (CID 102468489) is [13-amino-6-(hydroxymethyl)-13-methyl-1,4,8,11-tetrazacyclotetradec-6-yl]methanol.
What is the SMILES notation for [13-amino-6-(hydroxymethyl)-13-methyl-1,4,8,11-tetrazacyclotetradec-6-yl]methanol?
The canonical SMILES for [13-amino-6-(hydroxymethyl)-13-methyl-1,4,8,11-tetrazacyclotetradec-6-yl]methanol is CC1(N)CNCCNCC(CO)(CO)CNCCNC1.
What is the InChIKey of [13-amino-6-(hydroxymethyl)-13-methyl-1,4,8,11-tetrazacyclotetradec-6-yl]methanol?
The InChIKey is FCEHVSRCBACZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H31N5O2/c1-12(14)6-15-2-4-17-8-13(10-19,11-20)9-18-5-3-16-7-12/h15-20H,2-11,14H2,1H3.
What are the key properties of [13-amino-6-(hydroxymethyl)-13-methyl-1,4,8,11-tetrazacyclotetradec-6-yl]methanol?
[13-amino-6-(hydroxymethyl)-13-methyl-1,4,8,11-tetrazacyclotetradec-6-yl]methanol has a molecular weight of 289.42 g/mol, XLogP of -2.95, 2 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [13-amino-6-(hydroxymethyl)-13-methyl-1,4,8,11-tetrazacyclotetradec-6-yl]methanol is sourced from PubChem (CID 102468489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).