3-chloro-N-[(1-methylpyrazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine

C11H20ClN3 — CID 82871800

IUPAC3-chloro-N-[(1-methylpyrazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCCl)Cc1ccn(C)n1
InChIInChI=1S/C11H20ClN3/c1-10(2)15(7-4-6-12)9-11-5-8-14(3)13-11/h5,8,10H,4,6-7,9H2,1-3H3
InChIKeyYRXOKGFAUYFYPU-UHFFFAOYSA-N
MW229.75 g/mol
LogP2.26
Rot. Bonds6

About 3-chloro-N-[(1-methylpyrazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine

3-chloro-N-[(1-methylpyrazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine (PubChem CID 82871800) has the molecular formula C11H20ClN3 and a molecular weight of 229.75 g/mol. Its IUPAC name is 3-chloro-N-[(1-methylpyrazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(1-methylpyrazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine
PubChem CID82871800
Molecular FormulaC11H20ClN3
Molecular Weight229.75 g/mol
Exact Mass229.13
IUPAC Name3-chloro-N-[(1-methylpyrazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCCl)Cc1ccn(C)n1
InChIInChI=1S/C11H20ClN3/c1-10(2)15(7-4-6-12)9-11-5-8-14(3)13-11/h5,8,10H,4,6-7,9H2,1-3H3
InChIKeyYRXOKGFAUYFYPU-UHFFFAOYSA-N
XLogP2.26
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[(1-methylpyrazol-3-yl)methyl]-N'-propan-2-ylpropane-1,3-diamine
CID 82866083
2-chloro-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 82872228
5-chloro-N-[(1-methylpyrazol-3-yl)methyl]pentan-2-amine
CID 82871909
N'-[(1-methylpyrazol-3-yl)methyl]-N'-pentan-3-ylethane-1,2-diamine
CID 82870861
N-(2-chloroethyl)-2,2,2-trifluoro-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 107489191
3-chloro-N-[(4-iodophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 65491139
1-methyl-1-[(1-methylpyrazol-3-yl)methyl]hydrazine
CID 123416642
3-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-N-propan-2-ylpropan-1-amine
CID 114531717
3-(4-chloro-3-methylbutyl)-1-methylpyrazole
CID 82870525
N'-ethyl-N'-[(1-methylpyrazol-3-yl)methyl]propane-1,3-diamine
CID 82865963
3-(3-chloro-2-methylbutyl)-1-methylpyrazole
CID 82876102
5-bromo-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]pentan-1-amine
CID 107204808

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1-methylpyrazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-chloro-N-[(1-methylpyrazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine (CID 82871800) is 3-chloro-N-[(1-methylpyrazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-chloro-N-[(1-methylpyrazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-chloro-N-[(1-methylpyrazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine is CC(C)N(CCCCl)Cc1ccn(C)n1.
What is the InChIKey of 3-chloro-N-[(1-methylpyrazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine?
The InChIKey is YRXOKGFAUYFYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3/c1-10(2)15(7-4-6-12)9-11-5-8-14(3)13-11/h5,8,10H,4,6-7,9H2,1-3H3.
What are the key properties of 3-chloro-N-[(1-methylpyrazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine?
3-chloro-N-[(1-methylpyrazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine has a molecular weight of 229.75 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1-methylpyrazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 82871800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).