3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl-(2,2-dimethylpropyl)amino]propan-1-ol

C18H29N5O — CID 111107307

IUPAC3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl-(2,2-dimethylpropyl)amino]propan-1-ol
SMILESCc1cccc(C)c1-n1nnnc1CN(CCCO)CC(C)(C)C
InChIInChI=1S/C18H29N5O/c1-14-8-6-9-15(2)17(14)23-16(19-20-21-23)12-22(10-7-11-24)13-18(3,4)5/h6,8-9,24H,7,10-13H2,1-5H3
InChIKeyLXQPWARMMMPDMW-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.51
Rot. Bonds7

About 3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl-(2,2-dimethylpropyl)amino]propan-1-ol

3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl-(2,2-dimethylpropyl)amino]propan-1-ol (PubChem CID 111107307) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is 3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl-(2,2-dimethylpropyl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl-(2,2-dimethylpropyl)amino]propan-1-ol
PubChem CID111107307
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl-(2,2-dimethylpropyl)amino]propan-1-ol
SMILESCc1cccc(C)c1-n1nnnc1CN(CCCO)CC(C)(C)C
InChIInChI=1S/C18H29N5O/c1-14-8-6-9-15(2)17(14)23-16(19-20-21-23)12-22(10-7-11-24)13-18(3,4)5/h6,8-9,24H,7,10-13H2,1-5H3
InChIKeyLXQPWARMMMPDMW-UHFFFAOYSA-N
XLogP2.51
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl-(2,2-dimethylpropyl)amino]propan-1-ol?
The IUPAC name of 3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl-(2,2-dimethylpropyl)amino]propan-1-ol (CID 111107307) is 3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl-(2,2-dimethylpropyl)amino]propan-1-ol.
What is the SMILES notation for 3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl-(2,2-dimethylpropyl)amino]propan-1-ol?
The canonical SMILES for 3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl-(2,2-dimethylpropyl)amino]propan-1-ol is Cc1cccc(C)c1-n1nnnc1CN(CCCO)CC(C)(C)C.
What is the InChIKey of 3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl-(2,2-dimethylpropyl)amino]propan-1-ol?
The InChIKey is LXQPWARMMMPDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O/c1-14-8-6-9-15(2)17(14)23-16(19-20-21-23)12-22(10-7-11-24)13-18(3,4)5/h6,8-9,24H,7,10-13H2,1-5H3.
What are the key properties of 3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl-(2,2-dimethylpropyl)amino]propan-1-ol?
3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl-(2,2-dimethylpropyl)amino]propan-1-ol has a molecular weight of 331.46 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl-(2,2-dimethylpropyl)amino]propan-1-ol is sourced from PubChem (CID 111107307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).