N-(2,1,3-benzoxadiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-3-amine

C16H15N3O2 — CID 45239496

IUPACN-(2,1,3-benzoxadiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-3-amine
SMILESc1ccc2c(c1)CC(NCc1ccc3nonc3c1)CO2
InChIInChI=1S/C16H15N3O2/c1-2-4-16-12(3-1)8-13(10-20-16)17-9-11-5-6-14-15(7-11)19-21-18-14/h1-7,13,17H,8-10H2
InChIKeyDKVBAFWMWIBAPB-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.32
Rot. Bonds3

About N-(2,1,3-benzoxadiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-3-amine

N-(2,1,3-benzoxadiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-3-amine (PubChem CID 45239496) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-3-amine.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-3-amine
PubChem CID45239496
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-3-amine
SMILESc1ccc2c(c1)CC(NCc1ccc3nonc3c1)CO2
InChIInChI=1S/C16H15N3O2/c1-2-4-16-12(3-1)8-13(10-20-16)17-9-11-5-6-14-15(7-11)19-21-18-14/h1-7,13,17H,8-10H2
InChIKeyDKVBAFWMWIBAPB-UHFFFAOYSA-N
XLogP2.32
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-chromen-3-amine
CID 45244633
(3R)-N-[(4-pyrazol-1-ylphenyl)methyl]-3,4-dihydro-2H-chromen-3-amine
CID 29255868
(3R)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-amine
CID 29150876
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4-dihydro-2H-chromen-3-amine
CID 45221693
2-[[(3S)-3,4-dihydro-2H-chromen-3-yl]amino]ethanol
CID 155711300
N-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-3-amine
CID 45221354
(3R)-N-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-3-amine
CID 25308320
2-[4-[[[(3R)-3,4-dihydro-2H-chromen-3-yl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 124683552
N-(quinolin-6-ylmethyl)-2,3-dihydro-1H-inden-2-amine
CID 104694189
N-fluoro-3,4-dihydro-2H-chromen-3-amine
CID 141437976
N-ethoxy-3,4-dihydro-2H-chromen-3-amine
CID 126985805
(3R)-N-[(2-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-3-amine
CID 29257290

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-3-amine?
The IUPAC name of N-(2,1,3-benzoxadiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-3-amine (CID 45239496) is N-(2,1,3-benzoxadiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-3-amine.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-3-amine?
The canonical SMILES for N-(2,1,3-benzoxadiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-3-amine is c1ccc2c(c1)CC(NCc1ccc3nonc3c1)CO2.
What is the InChIKey of N-(2,1,3-benzoxadiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-3-amine?
The InChIKey is DKVBAFWMWIBAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-2-4-16-12(3-1)8-13(10-20-16)17-9-11-5-6-14-15(7-11)19-21-18-14/h1-7,13,17H,8-10H2.
What are the key properties of N-(2,1,3-benzoxadiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-3-amine?
N-(2,1,3-benzoxadiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-3-amine has a molecular weight of 281.32 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-3-amine is sourced from PubChem (CID 45239496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).