3-N,3-dimethyl-3-N-(2-methyl-1,3-benzoxazol-6-yl)butane-1,3-diamine

C14H21N3O — CID 115134610

IUPAC3-N,3-dimethyl-3-N-(2-methyl-1,3-benzoxazol-6-yl)butane-1,3-diamine
SMILESCc1nc2ccc(N(C)C(C)(C)CCN)cc2o1
InChIInChI=1S/C14H21N3O/c1-10-16-12-6-5-11(9-13(12)18-10)17(4)14(2,3)7-8-15/h5-6,9H,7-8,15H2,1-4H3
InChIKeyZWTNRHYXSZVETK-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.70
Rot. Bonds4

About 3-N,3-dimethyl-3-N-(2-methyl-1,3-benzoxazol-6-yl)butane-1,3-diamine

3-N,3-dimethyl-3-N-(2-methyl-1,3-benzoxazol-6-yl)butane-1,3-diamine (PubChem CID 115134610) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-N,3-dimethyl-3-N-(2-methyl-1,3-benzoxazol-6-yl)butane-1,3-diamine.

Molecular Properties

Compound Name3-N,3-dimethyl-3-N-(2-methyl-1,3-benzoxazol-6-yl)butane-1,3-diamine
PubChem CID115134610
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name3-N,3-dimethyl-3-N-(2-methyl-1,3-benzoxazol-6-yl)butane-1,3-diamine
SMILESCc1nc2ccc(N(C)C(C)(C)CCN)cc2o1
InChIInChI=1S/C14H21N3O/c1-10-16-12-6-5-11(9-13(12)18-10)17(4)14(2,3)7-8-15/h5-6,9H,7-8,15H2,1-4H3
InChIKeyZWTNRHYXSZVETK-UHFFFAOYSA-N
XLogP2.70
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methanethiol
CID 115227813
3-methyl-3-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,3-diamine
CID 115134955
2,2-dimethyl-3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoic acid
CID 115136508
N'-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine
CID 115197129
2-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]acetonitrile
CID 115130898
3-N-(3,4-difluorophenyl)-3-N,3-dimethylbutane-1,3-diamine
CID 115134569
2-(2-methyl-1,3-benzoxazol-6-yl)propan-2-amine
CID 82403969
N,2-dimethyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,4-diamine
CID 115202689
methyl 3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoate
CID 115232332
2-methyl-2-[(2-methyl-1,3-benzoxazol-6-yl)sulfanyl]propan-1-amine
CID 116853551
N-(hydrazinylmethyl)-2-methyl-1,3-benzoxazol-6-amine
CID 115260505
3-N-(4-chlorophenyl)-3-N,3-dimethylbutane-1,3-diamine
CID 115134535

Frequently Asked Questions

What is the IUPAC name of 3-N,3-dimethyl-3-N-(2-methyl-1,3-benzoxazol-6-yl)butane-1,3-diamine?
The IUPAC name of 3-N,3-dimethyl-3-N-(2-methyl-1,3-benzoxazol-6-yl)butane-1,3-diamine (CID 115134610) is 3-N,3-dimethyl-3-N-(2-methyl-1,3-benzoxazol-6-yl)butane-1,3-diamine.
What is the SMILES notation for 3-N,3-dimethyl-3-N-(2-methyl-1,3-benzoxazol-6-yl)butane-1,3-diamine?
The canonical SMILES for 3-N,3-dimethyl-3-N-(2-methyl-1,3-benzoxazol-6-yl)butane-1,3-diamine is Cc1nc2ccc(N(C)C(C)(C)CCN)cc2o1.
What is the InChIKey of 3-N,3-dimethyl-3-N-(2-methyl-1,3-benzoxazol-6-yl)butane-1,3-diamine?
The InChIKey is ZWTNRHYXSZVETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-10-16-12-6-5-11(9-13(12)18-10)17(4)14(2,3)7-8-15/h5-6,9H,7-8,15H2,1-4H3.
What are the key properties of 3-N,3-dimethyl-3-N-(2-methyl-1,3-benzoxazol-6-yl)butane-1,3-diamine?
3-N,3-dimethyl-3-N-(2-methyl-1,3-benzoxazol-6-yl)butane-1,3-diamine has a molecular weight of 247.34 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-dimethyl-3-N-(2-methyl-1,3-benzoxazol-6-yl)butane-1,3-diamine is sourced from PubChem (CID 115134610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).