N-[(7-chloro-2-propan-2-yl-1,3-benzoxazol-5-yl)methyl]-N-methylcyclopentanamine

C17H23ClN2O — CID 166557594

IUPACN-[(7-chloro-2-propan-2-yl-1,3-benzoxazol-5-yl)methyl]-N-methylcyclopentanamine
SMILESCC(C)c1nc2cc(CN(C)C3CCCC3)cc(Cl)c2o1
InChIInChI=1S/C17H23ClN2O/c1-11(2)17-19-15-9-12(8-14(18)16(15)21-17)10-20(3)13-6-4-5-7-13/h8-9,11,13H,4-7,10H2,1-3H3
InChIKeyOXPBMFFLMIULOX-UHFFFAOYSA-N
MW306.84 g/mol
LogP4.98
Rot. Bonds4

About N-[(7-chloro-2-propan-2-yl-1,3-benzoxazol-5-yl)methyl]-N-methylcyclopentanamine

N-[(7-chloro-2-propan-2-yl-1,3-benzoxazol-5-yl)methyl]-N-methylcyclopentanamine (PubChem CID 166557594) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is N-[(7-chloro-2-propan-2-yl-1,3-benzoxazol-5-yl)methyl]-N-methylcyclopentanamine.

Molecular Properties

Compound NameN-[(7-chloro-2-propan-2-yl-1,3-benzoxazol-5-yl)methyl]-N-methylcyclopentanamine
PubChem CID166557594
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC NameN-[(7-chloro-2-propan-2-yl-1,3-benzoxazol-5-yl)methyl]-N-methylcyclopentanamine
SMILESCC(C)c1nc2cc(CN(C)C3CCCC3)cc(Cl)c2o1
InChIInChI=1S/C17H23ClN2O/c1-11(2)17-19-15-9-12(8-14(18)16(15)21-17)10-20(3)13-6-4-5-7-13/h8-9,11,13H,4-7,10H2,1-3H3
InChIKeyOXPBMFFLMIULOX-UHFFFAOYSA-N
XLogP4.98
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-2-propan-2-yl-1,3-benzoxazol-5-yl)methyl]-N-methylcyclopentanamine?
The IUPAC name of N-[(7-chloro-2-propan-2-yl-1,3-benzoxazol-5-yl)methyl]-N-methylcyclopentanamine (CID 166557594) is N-[(7-chloro-2-propan-2-yl-1,3-benzoxazol-5-yl)methyl]-N-methylcyclopentanamine.
What is the SMILES notation for N-[(7-chloro-2-propan-2-yl-1,3-benzoxazol-5-yl)methyl]-N-methylcyclopentanamine?
The canonical SMILES for N-[(7-chloro-2-propan-2-yl-1,3-benzoxazol-5-yl)methyl]-N-methylcyclopentanamine is CC(C)c1nc2cc(CN(C)C3CCCC3)cc(Cl)c2o1.
What is the InChIKey of N-[(7-chloro-2-propan-2-yl-1,3-benzoxazol-5-yl)methyl]-N-methylcyclopentanamine?
The InChIKey is OXPBMFFLMIULOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-11(2)17-19-15-9-12(8-14(18)16(15)21-17)10-20(3)13-6-4-5-7-13/h8-9,11,13H,4-7,10H2,1-3H3.
What are the key properties of N-[(7-chloro-2-propan-2-yl-1,3-benzoxazol-5-yl)methyl]-N-methylcyclopentanamine?
N-[(7-chloro-2-propan-2-yl-1,3-benzoxazol-5-yl)methyl]-N-methylcyclopentanamine has a molecular weight of 306.84 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-2-propan-2-yl-1,3-benzoxazol-5-yl)methyl]-N-methylcyclopentanamine is sourced from PubChem (CID 166557594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).