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

C12H22ClN3O — CID 106152849

IUPAC4-chloro-1-methoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine
SMILESCOCC(CCCl)NCc1ccn(C(C)C)n1
InChIInChI=1S/C12H22ClN3O/c1-10(2)16-7-5-11(15-16)8-14-12(4-6-13)9-17-3/h5,7,10,12,14H,4,6,8-9H2,1-3H3
InChIKeySXJFVNZMQNNGGG-UHFFFAOYSA-N
MW259.78 g/mol
LogP2.20
Rot. Bonds8

About 4-chloro-1-methoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine

4-chloro-1-methoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine (PubChem CID 106152849) has the molecular formula C12H22ClN3O and a molecular weight of 259.78 g/mol. Its IUPAC name is 4-chloro-1-methoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-chloro-1-methoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine
PubChem CID106152849
Molecular FormulaC12H22ClN3O
Molecular Weight259.78 g/mol
Exact Mass259.15
IUPAC Name4-chloro-1-methoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine
SMILESCOCC(CCCl)NCc1ccn(C(C)C)n1
InChIInChI=1S/C12H22ClN3O/c1-10(2)16-7-5-11(15-16)8-14-12(4-6-13)9-17-3/h5,7,10,12,14H,4,6,8-9H2,1-3H3
InChIKeySXJFVNZMQNNGGG-UHFFFAOYSA-N
XLogP2.20
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine?
The IUPAC name of 4-chloro-1-methoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine (CID 106152849) is 4-chloro-1-methoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine.
What is the SMILES notation for 4-chloro-1-methoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine?
The canonical SMILES for 4-chloro-1-methoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine is COCC(CCCl)NCc1ccn(C(C)C)n1.
What is the InChIKey of 4-chloro-1-methoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine?
The InChIKey is SXJFVNZMQNNGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O/c1-10(2)16-7-5-11(15-16)8-14-12(4-6-13)9-17-3/h5,7,10,12,14H,4,6,8-9H2,1-3H3.
What are the key properties of 4-chloro-1-methoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine?
4-chloro-1-methoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine has a molecular weight of 259.78 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine is sourced from PubChem (CID 106152849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).