2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]adamantan-2-amine

C18H21N5O2 — CID 45024514

IUPAC2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]adamantan-2-amine
SMILESNC1(c2nnnn2-c2ccc3c(c2)OCO3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H21N5O2/c19-18(12-4-10-3-11(6-12)7-13(18)5-10)17-20-21-22-23(17)14-1-2-15-16(8-14)25-9-24-15/h1-2,8,10-13H,3-7,9,19H2
InChIKeyBHZFFSQHEPKWLC-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.00
Rot. Bonds2

About 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]adamantan-2-amine

2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]adamantan-2-amine (PubChem CID 45024514) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]adamantan-2-amine.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]adamantan-2-amine
PubChem CID45024514
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]adamantan-2-amine
SMILESNC1(c2nnnn2-c2ccc3c(c2)OCO3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H21N5O2/c19-18(12-4-10-3-11(6-12)7-13(18)5-10)17-20-21-22-23(17)14-1-2-15-16(8-14)25-9-24-15/h1-2,8,10-13H,3-7,9,19H2
InChIKeyBHZFFSQHEPKWLC-UHFFFAOYSA-N
XLogP2.00
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-{1-[1-(4-methoxyphenyl)-1H-tetrazol-5-yl]cyclopentyl}-1,3-benzodioxol-5-amine
CID 45600012
N-{1-[1-(3-Methylphenyl)-1H-1,2,3,4-tetrazol-5-YL]cyclopentyl}-2H-1,3-benzodioxol-5-amine
CID 50812252
N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-1,3-benzodioxol-5-amine
CID 51697952
2-[1-(1,3-benzodioxol-5-yl)-1H-tetrazol-5-yl]propan-2-amine
CID 45599882
N-{1-[1-(3,4-dimethoxyphenyl)-1H-tetrazol-5-yl]cyclopentyl}-3,4-dimethoxyaniline
CID 45600059
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-tetrazol-5-yl]-N,N-dimethyltricyclo[3.3.1.1~3,7~]decan-2-amine
CID 45600124
3,4-dimethoxy-N-{1-[1-(4-methoxyphenyl)-1H-tetrazol-5-yl]cyclopentyl}aniline
CID 45600314
N-{2-[1-(3,4-dimethoxyphenyl)-1H-tetrazol-5-yl]propan-2-yl}-4-(propan-2-yl)aniline
CID 45600332
N-{1-[1-(3,4-dimethoxyphenyl)-1H-tetrazol-5-yl]cyclohexyl}-3,4-dimethoxyaniline
CID 45600339
N-{2-[1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl]propan-2-yl}-3,4-dimethoxyaniline
CID 45600571
N-{2-[1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl]butan-2-yl}-3,4-dimethoxyaniline
CID 45600572
N-{1-[1-(3,4-dimethoxyphenyl)-1H-tetrazol-5-yl]cyclopentyl}-4-methoxyaniline
CID 45600601

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]adamantan-2-amine?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]adamantan-2-amine (CID 45024514) is 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]adamantan-2-amine.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]adamantan-2-amine?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]adamantan-2-amine is NC1(c2nnnn2-c2ccc3c(c2)OCO3)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]adamantan-2-amine?
The InChIKey is BHZFFSQHEPKWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c19-18(12-4-10-3-11(6-12)7-13(18)5-10)17-20-21-22-23(17)14-1-2-15-16(8-14)25-9-24-15/h1-2,8,10-13H,3-7,9,19H2.
What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]adamantan-2-amine?
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]adamantan-2-amine has a molecular weight of 339.40 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]adamantan-2-amine is sourced from PubChem (CID 45024514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).