N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-1,3-benzodioxol-5-amine

C19H21N5O3 — CID 51697952

IUPACN-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-1,3-benzodioxol-5-amine
SMILESCC[C@](C)(Nc1ccc2c(c1)OCO2)c1nnnn1-c1ccc(OC)cc1
InChIInChI=1S/C19H21N5O3/c1-4-19(2,20-13-5-10-16-17(11-13)27-12-26-16)18-21-22-23-24(18)14-6-8-15(25-3)9-7-14/h5-11,20H,4,12H2,1-3H3/t19-/m0/s1
InChIKeyAZLSMRJPJDTFQF-IBGZPJMESA-N
MW367.41 g/mol
LogP3.14
Rot. Bonds6

About N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-1,3-benzodioxol-5-amine

N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-1,3-benzodioxol-5-amine (PubChem CID 51697952) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-1,3-benzodioxol-5-amine
PubChem CID51697952
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC NameN-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-1,3-benzodioxol-5-amine
SMILESCC[C@](C)(Nc1ccc2c(c1)OCO2)c1nnnn1-c1ccc(OC)cc1
InChIInChI=1S/C19H21N5O3/c1-4-19(2,20-13-5-10-16-17(11-13)27-12-26-16)18-21-22-23-24(18)14-6-8-15(25-3)9-7-14/h5-11,20H,4,12H2,1-3H3/t19-/m0/s1
InChIKeyAZLSMRJPJDTFQF-IBGZPJMESA-N
XLogP3.14
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-1,3-benzodioxol-5-amine (CID 51697952) is N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-1,3-benzodioxol-5-amine is CC[C@](C)(Nc1ccc2c(c1)OCO2)c1nnnn1-c1ccc(OC)cc1.
What is the InChIKey of N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-1,3-benzodioxol-5-amine?
The InChIKey is AZLSMRJPJDTFQF-IBGZPJMESA-N. The full InChI is InChI=1S/C19H21N5O3/c1-4-19(2,20-13-5-10-16-17(11-13)27-12-26-16)18-21-22-23-24(18)14-6-8-15(25-3)9-7-14/h5-11,20H,4,12H2,1-3H3/t19-/m0/s1.
What are the key properties of N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-1,3-benzodioxol-5-amine?
N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-1,3-benzodioxol-5-amine has a molecular weight of 367.41 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 51697952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).