2-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,2-diamine

C13H19N3O — CID 115135941

IUPAC2-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,2-diamine
SMILESCc1nc2cc(CNCC(C)(C)N)ccc2o1
InChIInChI=1S/C13H19N3O/c1-9-16-11-6-10(4-5-12(11)17-9)7-15-8-13(2,3)14/h4-6,15H,7-8,14H2,1-3H3
InChIKeyRCCAWRZXANOTEG-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.96
Rot. Bonds4

About 2-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,2-diamine

2-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,2-diamine (PubChem CID 115135941) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,2-diamine.

Molecular Properties

Compound Name2-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,2-diamine
PubChem CID115135941
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name2-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,2-diamine
SMILESCc1nc2cc(CNCC(C)(C)N)ccc2o1
InChIInChI=1S/C13H19N3O/c1-9-16-11-6-10(4-5-12(11)17-9)7-15-8-13(2,3)14/h4-6,15H,7-8,14H2,1-3H3
InChIKeyRCCAWRZXANOTEG-UHFFFAOYSA-N
XLogP1.96
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine
CID 115200643
N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]ethane-1,2-diamine
CID 115195341
2,2-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,4-diamine
CID 115204917
2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]ethanethiol
CID 115224002
methyl 2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]acetate
CID 115232907
2-methyl-2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]propan-1-ol
CID 115133411
3-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]propanenitrile
CID 115230914
3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]butanoic acid
CID 115219951
1-[[(2-methyl-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242952
1-N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-2-methylpropane-1,2-diamine
CID 115135940
carbon dioxide;5-ethyl-2-methyl-1,3-benzoxazole
CID 162219580
2-methyl-5-(2,2,2-trifluoroethyl)-1,3-benzoxazole
CID 116932187

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,2-diamine?
The IUPAC name of 2-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,2-diamine (CID 115135941) is 2-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,2-diamine.
What is the SMILES notation for 2-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,2-diamine?
The canonical SMILES for 2-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,2-diamine is Cc1nc2cc(CNCC(C)(C)N)ccc2o1.
What is the InChIKey of 2-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,2-diamine?
The InChIKey is RCCAWRZXANOTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-9-16-11-6-10(4-5-12(11)17-9)7-15-8-13(2,3)14/h4-6,15H,7-8,14H2,1-3H3.
What are the key properties of 2-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,2-diamine?
2-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,2-diamine has a molecular weight of 233.31 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,2-diamine is sourced from PubChem (CID 115135941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).