1-(3-chloro-4-pyridinyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine

C15H18ClN3O — CID 77080292

IUPAC1-(3-chloro-4-pyridinyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine
SMILESCN(Cc1ccncc1Cl)Cc1noc2c1CCCC2
InChIInChI=1S/C15H18ClN3O/c1-19(9-11-6-7-17-8-13(11)16)10-14-12-4-2-3-5-15(12)20-18-14/h6-8H,2-5,9-10H2,1H3
InChIKeyCRPOEJUAKZMYFV-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.23
Rot. Bonds4

About 1-(3-chloro-4-pyridinyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine

1-(3-chloro-4-pyridinyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine (PubChem CID 77080292) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 1-(3-chloro-4-pyridinyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(3-chloro-4-pyridinyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine
PubChem CID77080292
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name1-(3-chloro-4-pyridinyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine
SMILESCN(Cc1ccncc1Cl)Cc1noc2c1CCCC2
InChIInChI=1S/C15H18ClN3O/c1-19(9-11-6-7-17-8-13(11)16)10-14-12-4-2-3-5-15(12)20-18-14/h6-8H,2-5,9-10H2,1H3
InChIKeyCRPOEJUAKZMYFV-UHFFFAOYSA-N
XLogP3.23
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-pyridinyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine?
The IUPAC name of 1-(3-chloro-4-pyridinyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine (CID 77080292) is 1-(3-chloro-4-pyridinyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine.
What is the SMILES notation for 1-(3-chloro-4-pyridinyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine?
The canonical SMILES for 1-(3-chloro-4-pyridinyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine is CN(Cc1ccncc1Cl)Cc1noc2c1CCCC2.
What is the InChIKey of 1-(3-chloro-4-pyridinyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine?
The InChIKey is CRPOEJUAKZMYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-19(9-11-6-7-17-8-13(11)16)10-14-12-4-2-3-5-15(12)20-18-14/h6-8H,2-5,9-10H2,1H3.
What are the key properties of 1-(3-chloro-4-pyridinyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine?
1-(3-chloro-4-pyridinyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine has a molecular weight of 291.78 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-pyridinyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine is sourced from PubChem (CID 77080292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).