N-(1,3-benzoxazol-2-yl)-N',N'-dimethylpropane-1,3-diamine

C12H17N3O — CID 60980989

IUPACN-(1,3-benzoxazol-2-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc2ccccc2o1
InChIInChI=1S/C12H17N3O/c1-15(2)9-5-8-13-12-14-10-6-3-4-7-11(10)16-12/h3-4,6-7H,5,8-9H2,1-2H3,(H,13,14)
InChIKeyQTIJRDJYOBNLRN-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.19
Rot. Bonds5

About N-(1,3-benzoxazol-2-yl)-N',N'-dimethylpropane-1,3-diamine

N-(1,3-benzoxazol-2-yl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 60980989) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is N-(1,3-benzoxazol-2-yl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(1,3-benzoxazol-2-yl)-N',N'-dimethylpropane-1,3-diamine
PubChem CID60980989
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC NameN-(1,3-benzoxazol-2-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc2ccccc2o1
InChIInChI=1S/C12H17N3O/c1-15(2)9-5-8-13-12-14-10-6-3-4-7-11(10)16-12/h3-4,6-7H,5,8-9H2,1-2H3,(H,13,14)
InChIKeyQTIJRDJYOBNLRN-UHFFFAOYSA-N
XLogP2.19
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-2-yl)-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-(1,3-benzoxazol-2-yl)-N',N'-dimethylpropane-1,3-diamine (CID 60980989) is N-(1,3-benzoxazol-2-yl)-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-(1,3-benzoxazol-2-yl)-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-(1,3-benzoxazol-2-yl)-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nc2ccccc2o1.
What is the InChIKey of N-(1,3-benzoxazol-2-yl)-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is QTIJRDJYOBNLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-15(2)9-5-8-13-12-14-10-6-3-4-7-11(10)16-12/h3-4,6-7H,5,8-9H2,1-2H3,(H,13,14).
What are the key properties of N-(1,3-benzoxazol-2-yl)-N',N'-dimethylpropane-1,3-diamine?
N-(1,3-benzoxazol-2-yl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 219.29 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-2-yl)-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 60980989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).