2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)butan-2-amine

C13H18N2O — CID 62048509

IUPAC2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)butan-2-amine
SMILESCc1ccc2oc(CCC(C)(C)N)nc2c1
InChIInChI=1S/C13H18N2O/c1-9-4-5-11-10(8-9)15-12(16-11)6-7-13(2,3)14/h4-5,8H,6-7,14H2,1-3H3
InChIKeyKMPDMOYEWDTFKF-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.81
Rot. Bonds3

About 2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)butan-2-amine

2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)butan-2-amine (PubChem CID 62048509) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)butan-2-amine.

Molecular Properties

Compound Name2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)butan-2-amine
PubChem CID62048509
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)butan-2-amine
SMILESCc1ccc2oc(CCC(C)(C)N)nc2c1
InChIInChI=1S/C13H18N2O/c1-9-4-5-11-10(8-9)15-12(16-11)6-7-13(2,3)14/h4-5,8H,6-7,14H2,1-3H3
InChIKeyKMPDMOYEWDTFKF-UHFFFAOYSA-N
XLogP2.81
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(methoxymethyl)-5-methyl-1,3-benzoxazole
CID 123289847
1-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpropan-2-amine
CID 64792869
6-methyl-2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethyl]-1,3-benzoxazole
CID 656381
2-[[4-(chloromethyl)phenyl]methyl]-5-methyl-1,3-benzoxazole
CID 142008394
2-chloro-5-methyl-1,3-benzoxazole;1,1,1-triiodoethane
CID 123966793
2-[5-(aminomethyl)-1,3-benzoxazol-2-yl]ethanamine
CID 83949471
1-(5-methyl-1,3-benzoxazol-2-yl)propan-1-amine
CID 60918146
N-ethyl-5-methyl-1,3-benzoxazol-2-amine
CID 15684675
1-cyclopropyl-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]methanamine
CID 60918378
2-[(4-chlorophenoxy)methyl]-5-methyl-1,3-benzoxazole
CID 10445998
5-tert-butyl-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole
CID 23468006
4-amino-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-4-oxobutanoic acid
CID 56973999

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)butan-2-amine?
The IUPAC name of 2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)butan-2-amine (CID 62048509) is 2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)butan-2-amine.
What is the SMILES notation for 2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)butan-2-amine?
The canonical SMILES for 2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)butan-2-amine is Cc1ccc2oc(CCC(C)(C)N)nc2c1.
What is the InChIKey of 2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)butan-2-amine?
The InChIKey is KMPDMOYEWDTFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-9-4-5-11-10(8-9)15-12(16-11)6-7-13(2,3)14/h4-5,8H,6-7,14H2,1-3H3.
What are the key properties of 2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)butan-2-amine?
2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)butan-2-amine has a molecular weight of 218.30 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)butan-2-amine is sourced from PubChem (CID 62048509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).