N-(1,3-benzodioxol-5-ylmethyl)-1,3-benzoxazol-2-amine

C15H12N2O3 — CID 33286552

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1,3-benzoxazol-2-amine
SMILESc1ccc2oc(NCc3ccc4c(c3)OCO4)nc2c1
InChIInChI=1S/C15H12N2O3/c1-2-4-12-11(3-1)17-15(20-12)16-8-10-5-6-13-14(7-10)19-9-18-13/h1-7H,8-9H2,(H,16,17)
InChIKeyQUCXOCPHEQBPDY-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.17
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-1,3-benzoxazol-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-1,3-benzoxazol-2-amine (PubChem CID 33286552) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1,3-benzoxazol-2-amine
PubChem CID33286552
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1,3-benzoxazol-2-amine
SMILESc1ccc2oc(NCc3ccc4c(c3)OCO4)nc2c1
InChIInChI=1S/C15H12N2O3/c1-2-4-12-11(3-1)17-15(20-12)16-8-10-5-6-13-14(7-10)19-9-18-13/h1-7H,8-9H2,(H,16,17)
InChIKeyQUCXOCPHEQBPDY-UHFFFAOYSA-N
XLogP3.17
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazole
CID 8023046
3-[(1,3-benzoxazol-2-ylamino)methyl]phenol
CID 22241271
N-[(6-methoxynaphthalen-2-yl)methyl]-1,3-benzoxazol-2-amine
CID 36597653
6-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 177395032
N-(1,3-benzodioxol-5-ylmethyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-amine
CID 21004066
2-(1,3-benzodioxol-5-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 41107745
N-(1,3-benzodioxol-5-ylmethyl)pyridin-1-ium-2-amine
CID 4614540
N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-benzoxazol-2-amine
CID 175941233
N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-bromobenzenesulfonamide
CID 4083209
N-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylbenzimidazol-2-amine
CID 653029
N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine
CID 133384360
2-[2-[(1,3-benzoxazol-2-ylamino)methyl]phenyl]acetic acid
CID 81313394

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1,3-benzoxazol-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1,3-benzoxazol-2-amine (CID 33286552) is N-(1,3-benzodioxol-5-ylmethyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1,3-benzoxazol-2-amine is c1ccc2oc(NCc3ccc4c(c3)OCO4)nc2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1,3-benzoxazol-2-amine?
The InChIKey is QUCXOCPHEQBPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-2-4-12-11(3-1)17-15(20-12)16-8-10-5-6-13-14(7-10)19-9-18-13/h1-7H,8-9H2,(H,16,17).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1,3-benzoxazol-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-1,3-benzoxazol-2-amine has a molecular weight of 268.27 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 33286552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).