2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,6-diamine

C14H20N4O — CID 79892483

IUPAC2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,6-diamine
SMILESCN1CCCC(CNc2nc3ccc(N)cc3o2)C1
InChIInChI=1S/C14H20N4O/c1-18-6-2-3-10(9-18)8-16-14-17-12-5-4-11(15)7-13(12)19-14/h4-5,7,10H,2-3,6,8-9,15H2,1H3,(H,16,17)
InChIKeyTWQNTMCBGBMDIB-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.16
Rot. Bonds3

About 2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,6-diamine

2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,6-diamine (PubChem CID 79892483) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,6-diamine
PubChem CID79892483
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,6-diamine
SMILESCN1CCCC(CNc2nc3ccc(N)cc3o2)C1
InChIInChI=1S/C14H20N4O/c1-18-6-2-3-10(9-18)8-16-14-17-12-5-4-11(15)7-13(12)19-14/h4-5,7,10H,2-3,6,8-9,15H2,1H3,(H,16,17)
InChIKeyTWQNTMCBGBMDIB-UHFFFAOYSA-N
XLogP2.16
TPSA67.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-[(1-methylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,6-diamine
CID 79893362
2-N-(cyclohexylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79891086
2-N-(1-methylpiperidin-3-yl)-1,3-benzoxazole-2,6-diamine
CID 79893336
2-N-[(1-methylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine
CID 79890123
2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine
CID 79892559
[2-[[(6-amino-1,3-benzoxazol-2-yl)amino]methyl]cyclohexyl]methanol
CID 79892810
2-N-[(1-ethylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine
CID 79890198
2-N-[2-[cyclopentyl(methyl)amino]ethyl]-1,3-benzoxazole-2,6-diamine
CID 79893310
2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine
CID 79890335
2-N-[(3-methylcyclopentyl)methyl]-1,3-benzoxazole-2,5-diamine
CID 107411287
2-N-(2-thiomorpholin-4-ylethyl)-1,3-benzoxazole-2,6-diamine
CID 106324737
2-methyl-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazol-5-amine
CID 62656149

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,6-diamine (CID 79892483) is 2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,6-diamine is CN1CCCC(CNc2nc3ccc(N)cc3o2)C1.
What is the InChIKey of 2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,6-diamine?
The InChIKey is TWQNTMCBGBMDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-18-6-2-3-10(9-18)8-16-14-17-12-5-4-11(15)7-13(12)19-14/h4-5,7,10H,2-3,6,8-9,15H2,1H3,(H,16,17).
What are the key properties of 2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,6-diamine?
2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,6-diamine has a molecular weight of 260.34 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 79892483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).