2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,5-diamine;hydrochloride

C14H21ClN4O — CID 68773535

IUPAC2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,5-diamine;hydrochloride
SMILESCN1CCC(CN(C)c2nc3cc(N)ccc3o2)C1.Cl
InChIInChI=1S/C14H20N4O.ClH/c1-17-6-5-10(8-17)9-18(2)14-16-12-7-11(15)3-4-13(12)19-14;/h3-4,7,10H,5-6,8-9,15H2,1-2H3;1H
InChIKeyPAAUJAFZYKHYJW-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.22
Rot. Bonds3

About 2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,5-diamine;hydrochloride

2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,5-diamine;hydrochloride (PubChem CID 68773535) has the molecular formula C14H21ClN4O and a molecular weight of 296.80 g/mol. Its IUPAC name is 2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,5-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,5-diamine;hydrochloride
PubChem CID68773535
Molecular FormulaC14H21ClN4O
Molecular Weight296.80 g/mol
Exact Mass296.14
IUPAC Name2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,5-diamine;hydrochloride
SMILESCN1CCC(CN(C)c2nc3cc(N)ccc3o2)C1.Cl
InChIInChI=1S/C14H20N4O.ClH/c1-17-6-5-10(8-17)9-18(2)14-16-12-7-11(15)3-4-13(12)19-14;/h3-4,7,10H,5-6,8-9,15H2,1-2H3;1H
InChIKeyPAAUJAFZYKHYJW-UHFFFAOYSA-N
XLogP2.22
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]-1,3-benzoxazol-5-amine
CID 79964568
2-N-(cyclohexylmethyl)-2-N-methyl-1,3-benzoxazole-2,5-diamine
CID 79890340
2-N-(cyclobutylmethyl)-2-N-methyl-1,3-benzoxazole-2,6-diamine
CID 79893302
2-N-(cyclohexylmethyl)-2-N-methyl-1,3-benzoxazole-2,6-diamine
CID 79892463
2-N-[(1-methylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine
CID 79890123
2-N-(4-ethylcyclohexyl)-2-N-methyl-1,3-benzoxazole-2,5-diamine
CID 79890644
1-[(5-amino-1,3-benzoxazol-2-yl)-methylamino]-2-methylpropan-2-ol
CID 79890676
4-N-methyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine
CID 80829312
2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine
CID 79890501
2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-amine
CID 79964226
2-N-methyl-2-N-(oxolan-2-ylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79893343
2-N-methyl-2-N-[(1-methylpiperidin-4-yl)methyl]-1,3-benzothiazole-2,6-diamine
CID 63233465

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,5-diamine;hydrochloride?
The IUPAC name of 2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,5-diamine;hydrochloride (CID 68773535) is 2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,5-diamine;hydrochloride.
What is the SMILES notation for 2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,5-diamine;hydrochloride?
The canonical SMILES for 2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,5-diamine;hydrochloride is CN1CCC(CN(C)c2nc3cc(N)ccc3o2)C1.Cl.
What is the InChIKey of 2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,5-diamine;hydrochloride?
The InChIKey is PAAUJAFZYKHYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O.ClH/c1-17-6-5-10(8-17)9-18(2)14-16-12-7-11(15)3-4-13(12)19-14;/h3-4,7,10H,5-6,8-9,15H2,1-2H3;1H.
What are the key properties of 2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,5-diamine;hydrochloride?
2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,5-diamine;hydrochloride has a molecular weight of 296.80 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,5-diamine;hydrochloride is sourced from PubChem (CID 68773535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).