4-(4-methoxy-1,3-benzoxazol-2-yl)butan-1-amine

C12H16N2O2 — CID 114764864

IUPAC4-(4-methoxy-1,3-benzoxazol-2-yl)butan-1-amine
SMILESCOc1cccc2oc(CCCCN)nc12
InChIInChI=1S/C12H16N2O2/c1-15-9-5-4-6-10-12(9)14-11(16-10)7-2-3-8-13/h4-6H,2-3,7-8,13H2,1H3
InChIKeyPDWVYTPOOOXNFU-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.12
Rot. Bonds5

About 4-(4-methoxy-1,3-benzoxazol-2-yl)butan-1-amine

4-(4-methoxy-1,3-benzoxazol-2-yl)butan-1-amine (PubChem CID 114764864) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-(4-methoxy-1,3-benzoxazol-2-yl)butan-1-amine.

Molecular Properties

Compound Name4-(4-methoxy-1,3-benzoxazol-2-yl)butan-1-amine
PubChem CID114764864
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name4-(4-methoxy-1,3-benzoxazol-2-yl)butan-1-amine
SMILESCOc1cccc2oc(CCCCN)nc12
InChIInChI=1S/C12H16N2O2/c1-15-9-5-4-6-10-12(9)14-11(16-10)7-2-3-8-13/h4-6H,2-3,7-8,13H2,1H3
InChIKeyPDWVYTPOOOXNFU-UHFFFAOYSA-N
XLogP2.12
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-4-methoxy-1,3-benzoxazole
CID 11820045
3-(4-methoxy-1,3-benzoxazol-2-yl)-1-phenylpropan-1-amine
CID 114764850
N-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]ethanamine
CID 114764916
2-ethyl-2-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]butanoic acid
CID 114764820
2-(4-methyl-1,3-benzoxazol-2-yl)ethanamine;dihydrochloride
CID 91662919
7-bromo-2-ethyl-4-methoxy-1,3-benzoxazole;2-ethyl-4-methoxy-1,3-benzoxazole
CID 159907783
2-(4-methoxy-1,3-benzoxazol-2-yl)pentan-2-amine
CID 114764980
4-methoxy-2-(piperidin-4-yloxymethyl)-1,3-benzoxazole
CID 114764927
4-methoxy-2-(pyrrolidin-2-ylmethyl)-1,3-benzoxazole
CID 114765024
2-(4-chlorobutyl)-4-methyl-1,3-benzoxazole
CID 61037199
4-(8-methoxyquinolin-4-yl)butan-1-amine
CID 10609508
2-[(2-methoxyphenyl)sulfanylmethyl]-1,3-benzoxazol-4-amine
CID 79999709

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-1,3-benzoxazol-2-yl)butan-1-amine?
The IUPAC name of 4-(4-methoxy-1,3-benzoxazol-2-yl)butan-1-amine (CID 114764864) is 4-(4-methoxy-1,3-benzoxazol-2-yl)butan-1-amine.
What is the SMILES notation for 4-(4-methoxy-1,3-benzoxazol-2-yl)butan-1-amine?
The canonical SMILES for 4-(4-methoxy-1,3-benzoxazol-2-yl)butan-1-amine is COc1cccc2oc(CCCCN)nc12.
What is the InChIKey of 4-(4-methoxy-1,3-benzoxazol-2-yl)butan-1-amine?
The InChIKey is PDWVYTPOOOXNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-15-9-5-4-6-10-12(9)14-11(16-10)7-2-3-8-13/h4-6H,2-3,7-8,13H2,1H3.
What are the key properties of 4-(4-methoxy-1,3-benzoxazol-2-yl)butan-1-amine?
4-(4-methoxy-1,3-benzoxazol-2-yl)butan-1-amine has a molecular weight of 220.27 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-1,3-benzoxazol-2-yl)butan-1-amine is sourced from PubChem (CID 114764864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).