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

C14H21N3O — CID 115200643

IUPAC3-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine
SMILESCc1nc2cc(CNCCC(C)(C)N)ccc2o1
InChIInChI=1S/C14H21N3O/c1-10-17-12-8-11(4-5-13(12)18-10)9-16-7-6-14(2,3)15/h4-5,8,16H,6-7,9,15H2,1-3H3
InChIKeyZEIONHLIPKRWLT-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.35
Rot. Bonds5

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

3-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine (PubChem CID 115200643) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine.

Molecular Properties

Compound Name3-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine
PubChem CID115200643
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name3-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine
SMILESCc1nc2cc(CNCCC(C)(C)N)ccc2o1
InChIInChI=1S/C14H21N3O/c1-10-17-12-8-11(4-5-13(12)18-10)9-16-7-6-14(2,3)15/h4-5,8,16H,6-7,9,15H2,1-3H3
InChIKeyZEIONHLIPKRWLT-UHFFFAOYSA-N
XLogP2.35
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-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

2-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,2-diamine
CID 115135941
2,2-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,4-diamine
CID 115204917
N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]ethane-1,2-diamine
CID 115195341
2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]ethanethiol
CID 115224002
3-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]propanenitrile
CID 115230914
2-methyl-2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]propan-1-ol
CID 115133411
3-methyl-1-N-[(6-methylnaphthalen-2-yl)methyl]butane-1,3-diamine
CID 115200672
methyl 2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]acetate
CID 115232907
N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-1-piperidin-3-ylmethanamine
CID 115209662
3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]butanoic acid
CID 115219951
1-N-[(3,4-difluorophenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200597
2-methyl-5-(2,2,2-trifluoroethyl)-1,3-benzoxazole
CID 116932187

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine?
The IUPAC name of 3-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine (CID 115200643) is 3-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine.
What is the SMILES notation for 3-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine?
The canonical SMILES for 3-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine is Cc1nc2cc(CNCCC(C)(C)N)ccc2o1.
What is the InChIKey of 3-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine?
The InChIKey is ZEIONHLIPKRWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-10-17-12-8-11(4-5-13(12)18-10)9-16-7-6-14(2,3)15/h4-5,8,16H,6-7,9,15H2,1-3H3.
What are the key properties of 3-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine?
3-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine has a molecular weight of 247.34 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine is sourced from PubChem (CID 115200643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).