N-(1,4-dioxan-2-ylmethyl)-N-methyl-1-[(3-propan-2-yloxyphenyl)methyl]tetrazol-5-amine

C17H25N5O3 — CID 136569459

IUPACN-(1,4-dioxan-2-ylmethyl)-N-methyl-1-[(3-propan-2-yloxyphenyl)methyl]tetrazol-5-amine
SMILESCC(C)Oc1cccc(Cn2nnnc2N(C)CC2COCCO2)c1
InChIInChI=1S/C17H25N5O3/c1-13(2)25-15-6-4-5-14(9-15)10-22-17(18-19-20-22)21(3)11-16-12-23-7-8-24-16/h4-6,9,13,16H,7-8,10-12H2,1-3H3
InChIKeyOHORQMGTDBZWHV-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.36
Rot. Bonds7

About N-(1,4-dioxan-2-ylmethyl)-N-methyl-1-[(3-propan-2-yloxyphenyl)methyl]tetrazol-5-amine

N-(1,4-dioxan-2-ylmethyl)-N-methyl-1-[(3-propan-2-yloxyphenyl)methyl]tetrazol-5-amine (PubChem CID 136569459) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-N-methyl-1-[(3-propan-2-yloxyphenyl)methyl]tetrazol-5-amine.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-N-methyl-1-[(3-propan-2-yloxyphenyl)methyl]tetrazol-5-amine
PubChem CID136569459
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-N-methyl-1-[(3-propan-2-yloxyphenyl)methyl]tetrazol-5-amine
SMILESCC(C)Oc1cccc(Cn2nnnc2N(C)CC2COCCO2)c1
InChIInChI=1S/C17H25N5O3/c1-13(2)25-15-6-4-5-14(9-15)10-22-17(18-19-20-22)21(3)11-16-12-23-7-8-24-16/h4-6,9,13,16H,7-8,10-12H2,1-3H3
InChIKeyOHORQMGTDBZWHV-UHFFFAOYSA-N
XLogP1.36
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-N-methyl-1-[(3-propan-2-yloxyphenyl)methyl]tetrazol-5-amine?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-N-methyl-1-[(3-propan-2-yloxyphenyl)methyl]tetrazol-5-amine (CID 136569459) is N-(1,4-dioxan-2-ylmethyl)-N-methyl-1-[(3-propan-2-yloxyphenyl)methyl]tetrazol-5-amine.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-N-methyl-1-[(3-propan-2-yloxyphenyl)methyl]tetrazol-5-amine?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-N-methyl-1-[(3-propan-2-yloxyphenyl)methyl]tetrazol-5-amine is CC(C)Oc1cccc(Cn2nnnc2N(C)CC2COCCO2)c1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-N-methyl-1-[(3-propan-2-yloxyphenyl)methyl]tetrazol-5-amine?
The InChIKey is OHORQMGTDBZWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-13(2)25-15-6-4-5-14(9-15)10-22-17(18-19-20-22)21(3)11-16-12-23-7-8-24-16/h4-6,9,13,16H,7-8,10-12H2,1-3H3.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-N-methyl-1-[(3-propan-2-yloxyphenyl)methyl]tetrazol-5-amine?
N-(1,4-dioxan-2-ylmethyl)-N-methyl-1-[(3-propan-2-yloxyphenyl)methyl]tetrazol-5-amine has a molecular weight of 347.42 g/mol, XLogP of 1.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-N-methyl-1-[(3-propan-2-yloxyphenyl)methyl]tetrazol-5-amine is sourced from PubChem (CID 136569459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).