2-chloro-3-methoxy-N-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine

C12H22ClN3O — CID 64801718

IUPAC2-chloro-3-methoxy-N-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine
SMILESCOCC(Cl)CN(C)Cc1ccn(C(C)C)n1
InChIInChI=1S/C12H22ClN3O/c1-10(2)16-6-5-12(14-16)8-15(3)7-11(13)9-17-4/h5-6,10-11H,7-9H2,1-4H3
InChIKeyMXSLLVDBQUNQOO-UHFFFAOYSA-N
MW259.78 g/mol
LogP2.15
Rot. Bonds7

About 2-chloro-3-methoxy-N-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine

2-chloro-3-methoxy-N-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine (PubChem CID 64801718) has the molecular formula C12H22ClN3O and a molecular weight of 259.78 g/mol. Its IUPAC name is 2-chloro-3-methoxy-N-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name2-chloro-3-methoxy-N-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine
PubChem CID64801718
Molecular FormulaC12H22ClN3O
Molecular Weight259.78 g/mol
Exact Mass259.15
IUPAC Name2-chloro-3-methoxy-N-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine
SMILESCOCC(Cl)CN(C)Cc1ccn(C(C)C)n1
InChIInChI=1S/C12H22ClN3O/c1-10(2)16-6-5-12(14-16)8-15(3)7-11(13)9-17-4/h5-6,10-11H,7-9H2,1-4H3
InChIKeyMXSLLVDBQUNQOO-UHFFFAOYSA-N
XLogP2.15
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-methoxy-N-[(6-methoxy-2-pyridinyl)methyl]-N-methylpropan-1-amine
CID 63985535
3-methoxy-1-N-methyl-1-N-[(1-methylpyrazol-3-yl)methyl]propane-1,2-diamine
CID 82870860
N'-(2-methoxyethyl)-N'-[(1-propan-2-ylpyrazol-3-yl)methyl]ethane-1,2-diamine
CID 113468470
1-methoxy-4-(1-propan-2-ylpyrazol-3-yl)butan-2-amine
CID 64771323
1-N,4-dimethyl-1-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pentane-1,3-diamine
CID 81490431
N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methoxy-N-methylpropan-1-amine
CID 55183856
2-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine
CID 104794864
2-N,2-dimethyl-2-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propane-1,2-diamine
CID 64773049
N-(2-chloro-3-methoxypropyl)-N,2-dimethylbutan-1-amine
CID 63387954
2-chloro-3-methoxy-N-methyl-N-(quinolin-8-ylmethyl)propan-1-amine
CID 55184038
2-N-methyl-2-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propane-1,2-diamine
CID 115741469
N-(2-chloro-3-methoxypropyl)-5-methoxy-N-methylpyridin-2-amine
CID 106505054

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methoxy-N-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine?
The IUPAC name of 2-chloro-3-methoxy-N-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine (CID 64801718) is 2-chloro-3-methoxy-N-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for 2-chloro-3-methoxy-N-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for 2-chloro-3-methoxy-N-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine is COCC(Cl)CN(C)Cc1ccn(C(C)C)n1.
What is the InChIKey of 2-chloro-3-methoxy-N-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine?
The InChIKey is MXSLLVDBQUNQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O/c1-10(2)16-6-5-12(14-16)8-15(3)7-11(13)9-17-4/h5-6,10-11H,7-9H2,1-4H3.
What are the key properties of 2-chloro-3-methoxy-N-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine?
2-chloro-3-methoxy-N-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine has a molecular weight of 259.78 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methoxy-N-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 64801718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).