N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine

C20H23N5O3 — CID 94086671

IUPACN-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCC[C@](C)(Nc1ccc2c(c1)OCCO2)c1nnnn1-c1ccc(OC)cc1
InChIInChI=1S/C20H23N5O3/c1-4-20(2,21-14-5-10-17-18(13-14)28-12-11-27-17)19-22-23-24-25(19)15-6-8-16(26-3)9-7-15/h5-10,13,21H,4,11-12H2,1-3H3/t20-/m0/s1
InChIKeyKABIPWXBUPEXDV-FQEVSTJZSA-N
MW381.44 g/mol
LogP3.18
Rot. Bonds6

About N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 94086671) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID94086671
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC NameN-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCC[C@](C)(Nc1ccc2c(c1)OCCO2)c1nnnn1-c1ccc(OC)cc1
InChIInChI=1S/C20H23N5O3/c1-4-20(2,21-14-5-10-17-18(13-14)28-12-11-27-17)19-22-23-24-25(19)15-6-8-16(26-3)9-7-15/h5-10,13,21H,4,11-12H2,1-3H3/t20-/m0/s1
InChIKeyKABIPWXBUPEXDV-FQEVSTJZSA-N
XLogP3.18
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.18
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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Related Compounds

N-[(2R)-2-(1-phenyltetrazol-5-yl)butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 94086664
3,4-dimethoxy-N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]aniline
CID 51697954
4-methoxy-N-[(2S)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]butan-2-yl]aniline
CID 94086700
N-[(2R)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-2-methylaniline
CID 51697957
(2S)-N-benzyl-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-amine
CID 51697961
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7459677
N-[(2S)-2-[1-(4-methylphenyl)tetrazol-5-yl]butan-2-yl]-3-(trifluoromethyl)aniline
CID 94086714
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 978945
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylbutane-1,2-diamine
CID 131863093
6-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]heptanoic acid
CID 70698518
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1449756
(2R)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]-N-(furan-2-ylmethyl)butan-2-amine
CID 94086636

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 94086671) is N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine is CC[C@](C)(Nc1ccc2c(c1)OCCO2)c1nnnn1-c1ccc(OC)cc1.
What is the InChIKey of N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is KABIPWXBUPEXDV-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-4-20(2,21-14-5-10-17-18(13-14)28-12-11-27-17)19-22-23-24-25(19)15-6-8-16(26-3)9-7-15/h5-10,13,21H,4,11-12H2,1-3H3/t20-/m0/s1.
What are the key properties of N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 381.44 g/mol, XLogP of 3.18, 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]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 94086671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).