4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butan-1-ol

C14H20N2O2 — CID 115217706

IUPAC4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butan-1-ol
SMILESCc1nc2ccc(CN(C)CCCCO)cc2o1
InChIInChI=1S/C14H20N2O2/c1-11-15-13-6-5-12(9-14(13)18-11)10-16(2)7-3-4-8-17/h5-6,9,17H,3-4,7-8,10H2,1-2H3
InChIKeyBPJUAPURJNTJMG-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.34
Rot. Bonds6

About 4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butan-1-ol

4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butan-1-ol (PubChem CID 115217706) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butan-1-ol
PubChem CID115217706
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butan-1-ol
SMILESCc1nc2ccc(CN(C)CCCCO)cc2o1
InChIInChI=1S/C14H20N2O2/c1-11-15-13-6-5-12(9-14(13)18-11)10-16(2)7-3-4-8-17/h5-6,9,17H,3-4,7-8,10H2,1-2H3
InChIKeyBPJUAPURJNTJMG-UHFFFAOYSA-N
XLogP2.34
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.34
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-Methylbenzoxazole
CID 7225
Benzoxazole, 2-(phenylmethyl)-
CID 16179
Benzenamine, 4-(2-benzoxazolyl)-
CID 88733
Benzoxazole, 2-phenyl-
CID 70030
2-p-Tolylbenzoxazole
CID 70039
L 696040
CID 131887
2,5-Dimethylbenzoxazole
CID 21884
3-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine
CID 348698
2-(4-Biphenyl)-6-phenylbenzoxazole
CID 86930
3-((7-Methyl-Benzoxazol-2-ylmethyl)amino)-5-ethyl-6-methlpyridin-2(1H)-one
CID 453443
3-{[(4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl](methyl)amino}-5-ethyl-6-methyl-1,2-dihydropyridin-2-one
CID 454420
3-(1,3-benzoxazol-2-ylmethylamino)-5-ethyl-4,6-dimethyl-1H-pyridin-2-one
CID 454434

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butan-1-ol?
The IUPAC name of 4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butan-1-ol (CID 115217706) is 4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butan-1-ol.
What is the SMILES notation for 4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butan-1-ol?
The canonical SMILES for 4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butan-1-ol is Cc1nc2ccc(CN(C)CCCCO)cc2o1.
What is the InChIKey of 4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butan-1-ol?
The InChIKey is BPJUAPURJNTJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11-15-13-6-5-12(9-14(13)18-11)10-16(2)7-3-4-8-17/h5-6,9,17H,3-4,7-8,10H2,1-2H3.
What are the key properties of 4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butan-1-ol?
4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butan-1-ol has a molecular weight of 248.33 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butan-1-ol is sourced from PubChem (CID 115217706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).