2-[[(3-chlorophenyl)methyl-methylamino]methyl]-1,3-benzoxazol-5-amine

C16H16ClN3O — CID 79959763

IUPAC2-[[(3-chlorophenyl)methyl-methylamino]methyl]-1,3-benzoxazol-5-amine
SMILESCN(Cc1cccc(Cl)c1)Cc1nc2cc(N)ccc2o1
InChIInChI=1S/C16H16ClN3O/c1-20(9-11-3-2-4-12(17)7-11)10-16-19-14-8-13(18)5-6-15(14)21-16/h2-8H,9-10,18H2,1H3
InChIKeyMNBZBVASXKUCNF-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.70
Rot. Bonds4

About 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-1,3-benzoxazol-5-amine

2-[[(3-chlorophenyl)methyl-methylamino]methyl]-1,3-benzoxazol-5-amine (PubChem CID 79959763) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[[(3-chlorophenyl)methyl-methylamino]methyl]-1,3-benzoxazol-5-amine
PubChem CID79959763
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name2-[[(3-chlorophenyl)methyl-methylamino]methyl]-1,3-benzoxazol-5-amine
SMILESCN(Cc1cccc(Cl)c1)Cc1nc2cc(N)ccc2o1
InChIInChI=1S/C16H16ClN3O/c1-20(9-11-3-2-4-12(17)7-11)10-16-19-14-8-13(18)5-6-15(14)21-16/h2-8H,9-10,18H2,1H3
InChIKeyMNBZBVASXKUCNF-UHFFFAOYSA-N
XLogP3.70
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[benzyl(methyl)amino]methyl]-1,3-benzoxazol-5-amine
CID 79964128
2-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]-1,3-benzoxazol-5-amine
CID 79964561
2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79995079
2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine
CID 79881400
3-[(5-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-N-methylpropanamide
CID 106914591
2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-1,3-benzoxazol-6-amine
CID 79994684
2-(3-chlorophenyl)-1,3-benzoxazol-5-amine
CID 721061
2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]-1,3-benzoxazol-5-amine
CID 79964568
5-chloro-2-[(3-chlorophenyl)methyl]-1,3-benzoxazol-6-amine
CID 115539645
1-[(3-chlorophenyl)methyl]-2-methylbenzimidazol-5-amine
CID 62533806
2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-5-amine
CID 79964395
2-[[1-methoxypropan-2-yl(methyl)amino]methyl]-1,3-benzoxazol-5-amine
CID 79964731

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-1,3-benzoxazol-5-amine (CID 79959763) is 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-1,3-benzoxazol-5-amine is CN(Cc1cccc(Cl)c1)Cc1nc2cc(N)ccc2o1.
What is the InChIKey of 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-1,3-benzoxazol-5-amine?
The InChIKey is MNBZBVASXKUCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-20(9-11-3-2-4-12(17)7-11)10-16-19-14-8-13(18)5-6-15(14)21-16/h2-8H,9-10,18H2,1H3.
What are the key properties of 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-1,3-benzoxazol-5-amine?
2-[[(3-chlorophenyl)methyl-methylamino]methyl]-1,3-benzoxazol-5-amine has a molecular weight of 301.78 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79959763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).