2-methyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine

C16H19N3O — CID 66397542

IUPAC2-methyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine
SMILESCCCn1ccc(CNc2ccc3oc(C)nc3c2)c1
InChIInChI=1S/C16H19N3O/c1-3-7-19-8-6-13(11-19)10-17-14-4-5-16-15(9-14)18-12(2)20-16/h4-6,8-9,11,17H,3,7,10H2,1-2H3
InChIKeyYGKROFQXPSYQCV-UHFFFAOYSA-N
MW269.35 g/mol
LogP3.96
Rot. Bonds5

About 2-methyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine

2-methyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine (PubChem CID 66397542) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 2-methyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-methyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine
PubChem CID66397542
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name2-methyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine
SMILESCCCn1ccc(CNc2ccc3oc(C)nc3c2)c1
InChIInChI=1S/C16H19N3O/c1-3-7-19-8-6-13(11-19)10-17-14-4-5-16-15(9-14)18-12(2)20-16/h4-6,8-9,11,17H,3,7,10H2,1-2H3
InChIKeyYGKROFQXPSYQCV-UHFFFAOYSA-N
XLogP3.96
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine
CID 66416145
2-methyl-N-[[4-(methylamino)phenyl]methyl]-1,3-benzoxazol-5-amine
CID 115212658
2-ethyl-N-[(1-methylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine
CID 66400033
N-ethyl-2-methyl-1,3-benzoxazol-5-amine
CID 28676121
N-[(1-propylpyrrol-3-yl)methyl]-1H-indazol-6-amine
CID 66413787
4-propyl-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66399039
2,2-difluoro-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 66397523
1-methyl-N-[(1-propylpyrrol-3-yl)methyl]pyrazol-4-amine
CID 66398631
3-chloro-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66397516
3-bromo-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66416185
2-methyl-N-(2-methylpropyl)-1,3-benzoxazol-5-amine
CID 28675901
N-[(5-bromothiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine
CID 28676136

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-methyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine (CID 66397542) is 2-methyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-methyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-methyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine is CCCn1ccc(CNc2ccc3oc(C)nc3c2)c1.
What is the InChIKey of 2-methyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine?
The InChIKey is YGKROFQXPSYQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-3-7-19-8-6-13(11-19)10-17-14-4-5-16-15(9-14)18-12(2)20-16/h4-6,8-9,11,17H,3,7,10H2,1-2H3.
What are the key properties of 2-methyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine?
2-methyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine has a molecular weight of 269.35 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 66397542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).