cis-(1R,2R)-2-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)cyclopentan-1-amine

C17H28N2O — CID 97307179

IUPACcis-(1R,2R)-2-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)cyclopentan-1-amine
SMILESCCCC[C@@H]1CCC[C@H]1NCc1noc2c1CCCC2
InChIInChI=1S/C17H28N2O/c1-2-3-7-13-8-6-10-15(13)18-12-16-14-9-4-5-11-17(14)20-19-16/h13,15,18H,2-12H2,1H3/t13-,15-/m1/s1
InChIKeyVRISOXIEIITXNR-UKRRQHHQSA-N
MW276.42 g/mol
LogP4.00
Rot. Bonds6

About cis-(1R,2R)-2-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)cyclopentan-1-amine

cis-(1R,2R)-2-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)cyclopentan-1-amine (PubChem CID 97307179) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is cis-(1R,2R)-2-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)cyclopentan-1-amine.

Molecular Properties

Compound Namecis-(1R,2R)-2-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)cyclopentan-1-amine
PubChem CID97307179
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Namecis-(1R,2R)-2-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)cyclopentan-1-amine
SMILESCCCC[C@@H]1CCC[C@H]1NCc1noc2c1CCCC2
InChIInChI=1S/C17H28N2O/c1-2-3-7-13-8-6-10-15(13)18-12-16-14-9-4-5-11-17(14)20-19-16/h13,15,18H,2-12H2,1H3/t13-,15-/m1/s1
InChIKeyVRISOXIEIITXNR-UKRRQHHQSA-N
XLogP4.00
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)cyclopentan-1-amine?
The IUPAC name of cis-(1R,2R)-2-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)cyclopentan-1-amine (CID 97307179) is cis-(1R,2R)-2-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)cyclopentan-1-amine.
What is the SMILES notation for cis-(1R,2R)-2-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)cyclopentan-1-amine?
The canonical SMILES for cis-(1R,2R)-2-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)cyclopentan-1-amine is CCCC[C@@H]1CCC[C@H]1NCc1noc2c1CCCC2.
What is the InChIKey of cis-(1R,2R)-2-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)cyclopentan-1-amine?
The InChIKey is VRISOXIEIITXNR-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H28N2O/c1-2-3-7-13-8-6-10-15(13)18-12-16-14-9-4-5-11-17(14)20-19-16/h13,15,18H,2-12H2,1H3/t13-,15-/m1/s1.
What are the key properties of cis-(1R,2R)-2-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)cyclopentan-1-amine?
cis-(1R,2R)-2-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)cyclopentan-1-amine has a molecular weight of 276.42 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)cyclopentan-1-amine is sourced from PubChem (CID 97307179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).