N-[(1-cyclopropyltetrazol-5-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propan-1-amine

C17H23N5O2 — CID 47053523

IUPACN-[(1-cyclopropyltetrazol-5-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propan-1-amine
SMILESCCCN(Cc1nnnn1C1CC1)CC1COc2ccccc2O1
InChIInChI=1S/C17H23N5O2/c1-2-9-21(11-17-18-19-20-22(17)13-7-8-13)10-14-12-23-15-5-3-4-6-16(15)24-14/h3-6,13-14H,2,7-12H2,1H3
InChIKeyJIYZBJXAVJDVBT-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.06
Rot. Bonds7

About N-[(1-cyclopropyltetrazol-5-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propan-1-amine

N-[(1-cyclopropyltetrazol-5-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propan-1-amine (PubChem CID 47053523) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-[(1-cyclopropyltetrazol-5-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propan-1-amine.

Molecular Properties

Compound NameN-[(1-cyclopropyltetrazol-5-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propan-1-amine
PubChem CID47053523
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC NameN-[(1-cyclopropyltetrazol-5-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propan-1-amine
SMILESCCCN(Cc1nnnn1C1CC1)CC1COc2ccccc2O1
InChIInChI=1S/C17H23N5O2/c1-2-9-21(11-17-18-19-20-22(17)13-7-8-13)10-14-12-23-15-5-3-4-6-16(15)24-14/h3-6,13-14H,2,7-12H2,1H3
InChIKeyJIYZBJXAVJDVBT-UHFFFAOYSA-N
XLogP2.06
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-cyclopropyltetrazol-5-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propan-1-amine?
The IUPAC name of N-[(1-cyclopropyltetrazol-5-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propan-1-amine (CID 47053523) is N-[(1-cyclopropyltetrazol-5-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propan-1-amine.
What is the SMILES notation for N-[(1-cyclopropyltetrazol-5-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propan-1-amine?
The canonical SMILES for N-[(1-cyclopropyltetrazol-5-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propan-1-amine is CCCN(Cc1nnnn1C1CC1)CC1COc2ccccc2O1.
What is the InChIKey of N-[(1-cyclopropyltetrazol-5-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propan-1-amine?
The InChIKey is JIYZBJXAVJDVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-2-9-21(11-17-18-19-20-22(17)13-7-8-13)10-14-12-23-15-5-3-4-6-16(15)24-14/h3-6,13-14H,2,7-12H2,1H3.
What are the key properties of N-[(1-cyclopropyltetrazol-5-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propan-1-amine?
N-[(1-cyclopropyltetrazol-5-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propan-1-amine has a molecular weight of 329.40 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyclopropyltetrazol-5-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propan-1-amine is sourced from PubChem (CID 47053523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).