N-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine

C15H27ClN4O — CID 95278942

IUPACN-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine
SMILESCCCCn1nc(C)c(CNC[C@@H]2CN(C)CCO2)c1Cl
InChIInChI=1S/C15H27ClN4O/c1-4-5-6-20-15(16)14(12(2)18-20)10-17-9-13-11-19(3)7-8-21-13/h13,17H,4-11H2,1-3H3/t13-/m1/s1
InChIKeyRUXIMNCNNNESCR-CYBMUJFWSA-N
MW314.86 g/mol
LogP2.07
Rot. Bonds7

About N-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine

N-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine (PubChem CID 95278942) has the molecular formula C15H27ClN4O and a molecular weight of 314.86 g/mol. Its IUPAC name is N-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine.

Molecular Properties

Compound NameN-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine
PubChem CID95278942
Molecular FormulaC15H27ClN4O
Molecular Weight314.86 g/mol
Exact Mass314.19
IUPAC NameN-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine
SMILESCCCCn1nc(C)c(CNC[C@@H]2CN(C)CCO2)c1Cl
InChIInChI=1S/C15H27ClN4O/c1-4-5-6-20-15(16)14(12(2)18-20)10-17-9-13-11-19(3)7-8-21-13/h13,17H,4-11H2,1-3H3/t13-/m1/s1
InChIKeyRUXIMNCNNNESCR-CYBMUJFWSA-N
XLogP2.07
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine?
The IUPAC name of N-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine (CID 95278942) is N-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine.
What is the SMILES notation for N-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine?
The canonical SMILES for N-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine is CCCCn1nc(C)c(CNC[C@@H]2CN(C)CCO2)c1Cl.
What is the InChIKey of N-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine?
The InChIKey is RUXIMNCNNNESCR-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H27ClN4O/c1-4-5-6-20-15(16)14(12(2)18-20)10-17-9-13-11-19(3)7-8-21-13/h13,17H,4-11H2,1-3H3/t13-/m1/s1.
What are the key properties of N-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine?
N-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine has a molecular weight of 314.86 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine is sourced from PubChem (CID 95278942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).