6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine

C14H18FN3O3 — CID 146453911

IUPAC6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine
SMILESCOCCNc1nc2ccc(OC/C(=C\F)CN)cc2o1
InChIInChI=1S/C14H18FN3O3/c1-19-5-4-17-14-18-12-3-2-11(6-13(12)21-14)20-9-10(7-15)8-16/h2-3,6-7H,4-5,8-9,16H2,1H3,(H,17,18)/b10-7-
InChIKeyIALXPJOUCMSWGK-YFHOEESVSA-N
MW295.31 g/mol
LogP2.08
Rot. Bonds8

About 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine

6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine (PubChem CID 146453911) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine
PubChem CID146453911
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine
SMILESCOCCNc1nc2ccc(OC/C(=C\F)CN)cc2o1
InChIInChI=1S/C14H18FN3O3/c1-19-5-4-17-14-18-12-3-2-11(6-13(12)21-14)20-9-10(7-15)8-16/h2-3,6-7H,4-5,8-9,16H2,1H3,(H,17,18)/b10-7-
InChIKeyIALXPJOUCMSWGK-YFHOEESVSA-N
XLogP2.08
TPSA82.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine
CID 175141774
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-benzyl-1,3-benzoxazol-2-amine
CID 146454125
5-[[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]-1-methylpyridin-2-one
CID 170909441
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2-methoxy-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid
CID 146454076
6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(3-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid
CID 146454073
N-[(E)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]hydroxylamine
CID 162496703
ethyl 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-4-methylbenzenesulfonate
CID 175139023
tert-butyl N-[(E)-2-[[2-(2,2-dimethylpropylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 156778613
(E)-2-[(2-cyclopentyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine
CID 162496698
[(Z)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid
CID 146454282
6-(3-aminopropoxy)-N-propyl-1,3-benzoxazol-2-amine
CID 166884339
6-[(2E)-2-(fluoromethylidene)butoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine
CID 163444150

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine?
The IUPAC name of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine (CID 146453911) is 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine is COCCNc1nc2ccc(OC/C(=C\F)CN)cc2o1.
What is the InChIKey of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine?
The InChIKey is IALXPJOUCMSWGK-YFHOEESVSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-19-5-4-17-14-18-12-3-2-11(6-13(12)21-14)20-9-10(7-15)8-16/h2-3,6-7H,4-5,8-9,16H2,1H3,(H,17,18)/b10-7-.
What are the key properties of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine?
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine has a molecular weight of 295.31 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 146453911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).