N-[(2R)-2-(1-phenyltetrazol-5-yl)butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine

C19H21N5O2 — CID 94086664

IUPACN-[(2R)-2-(1-phenyltetrazol-5-yl)butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCC[C@@](C)(Nc1ccc2c(c1)OCCO2)c1nnnn1-c1ccccc1
InChIInChI=1S/C19H21N5O2/c1-3-19(2,18-21-22-23-24(18)15-7-5-4-6-8-15)20-14-9-10-16-17(13-14)26-12-11-25-16/h4-10,13,20H,3,11-12H2,1-2H3/t19-/m1/s1
InChIKeyDNNBPKGEJBHOEN-LJQANCHMSA-N
MW351.41 g/mol
LogP3.17
Rot. Bonds5

About N-[(2R)-2-(1-phenyltetrazol-5-yl)butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[(2R)-2-(1-phenyltetrazol-5-yl)butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 94086664) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[(2R)-2-(1-phenyltetrazol-5-yl)butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[(2R)-2-(1-phenyltetrazol-5-yl)butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID94086664
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC NameN-[(2R)-2-(1-phenyltetrazol-5-yl)butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCC[C@@](C)(Nc1ccc2c(c1)OCCO2)c1nnnn1-c1ccccc1
InChIInChI=1S/C19H21N5O2/c1-3-19(2,18-21-22-23-24(18)15-7-5-4-6-8-15)20-14-9-10-16-17(13-14)26-12-11-25-16/h4-10,13,20H,3,11-12H2,1-2H3/t19-/m1/s1
InChIKeyDNNBPKGEJBHOEN-LJQANCHMSA-N
XLogP3.17
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2R)-2-(1-phenyltetrazol-5-yl)butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 94086671
N-[(2S)-2-[1-(4-methylphenyl)tetrazol-5-yl]butan-2-yl]-3-(trifluoromethyl)aniline
CID 94086714
4-methoxy-N-[(2S)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]butan-2-yl]aniline
CID 94086700
4-[(2R)-2-(1-phenyltetrazol-5-yl)butan-2-yl]morpholine
CID 51698124
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2621201
N-[(2S)-2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]butan-2-yl]aniline
CID 7082499
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylbutane-1,2-diamine
CID 131863093
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-phenyltetrazol-5-amine
CID 133286987
N-[(2R)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-2-methylaniline
CID 51697957
4-chloro-N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]aniline
CID 4312416
4-bromo-N-[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]aniline
CID 98384187
N-methyl-2-(1-phenyltetrazol-5-yl)propan-2-amine
CID 53009736

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1-phenyltetrazol-5-yl)butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[(2R)-2-(1-phenyltetrazol-5-yl)butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 94086664) is N-[(2R)-2-(1-phenyltetrazol-5-yl)butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[(2R)-2-(1-phenyltetrazol-5-yl)butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[(2R)-2-(1-phenyltetrazol-5-yl)butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine is CC[C@@](C)(Nc1ccc2c(c1)OCCO2)c1nnnn1-c1ccccc1.
What is the InChIKey of N-[(2R)-2-(1-phenyltetrazol-5-yl)butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is DNNBPKGEJBHOEN-LJQANCHMSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-3-19(2,18-21-22-23-24(18)15-7-5-4-6-8-15)20-14-9-10-16-17(13-14)26-12-11-25-16/h4-10,13,20H,3,11-12H2,1-2H3/t19-/m1/s1.
What are the key properties of N-[(2R)-2-(1-phenyltetrazol-5-yl)butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[(2R)-2-(1-phenyltetrazol-5-yl)butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 351.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(1-phenyltetrazol-5-yl)butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 94086664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).