1-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-2-amine

C14H26ClN3 — CID 65024614

IUPAC1-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-2-amine
SMILESCCC(CC)n1ccc(CNC(C)(CC)CCl)n1
InChIInChI=1S/C14H26ClN3/c1-5-13(6-2)18-9-8-12(17-18)10-16-14(4,7-3)11-15/h8-9,13,16H,5-7,10-11H2,1-4H3
InChIKeyOLTIBSYQIKQVEF-UHFFFAOYSA-N
MW271.84 g/mol
LogP3.74
Rot. Bonds8

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

1-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-2-amine (PubChem CID 65024614) has the molecular formula C14H26ClN3 and a molecular weight of 271.84 g/mol. Its IUPAC name is 1-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name1-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-2-amine
PubChem CID65024614
Molecular FormulaC14H26ClN3
Molecular Weight271.84 g/mol
Exact Mass271.18
IUPAC Name1-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-2-amine
SMILESCCC(CC)n1ccc(CNC(C)(CC)CCl)n1
InChIInChI=1S/C14H26ClN3/c1-5-13(6-2)18-9-8-12(17-18)10-16-14(4,7-3)11-15/h8-9,13,16H,5-7,10-11H2,1-4H3
InChIKeyOLTIBSYQIKQVEF-UHFFFAOYSA-N
XLogP3.74
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.84
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2,2-dimethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-1-amine
CID 114148926
2,2,3-trimethyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylamino]butanoic acid
CID 65265758
N-[2-fluoro-3-(1-pentan-3-ylpyrazol-3-yl)propyl]-2-methylpropan-2-amine
CID 107446754
3,3-dimethyl-4-[(1-pentan-3-ylpyrazol-3-yl)methylamino]butan-1-ol
CID 106146536
3-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]pentan-2-amine
CID 64801245
1-[(1-pentan-3-ylpyrazol-3-yl)methylamino]propan-2-ol
CID 64801613
2-(chloromethyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexan-1-amine
CID 106365166
N-[(5-ethylthiophen-2-yl)methyl]-1-(1-pentan-3-ylpyrazol-3-yl)methanamine
CID 106010807
N-[(1-pentan-3-ylpyrazol-3-yl)methyl]hexan-3-amine
CID 64799152
2,2,3,3-tetramethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclopropan-1-amine
CID 79359126
2-methyl-2-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-1-amine
CID 64779874
2-chloro-4-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
CID 64801604

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-2-amine?
The IUPAC name of 1-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-2-amine (CID 65024614) is 1-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-2-amine.
What is the SMILES notation for 1-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-2-amine?
The canonical SMILES for 1-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-2-amine is CCC(CC)n1ccc(CNC(C)(CC)CCl)n1.
What is the InChIKey of 1-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-2-amine?
The InChIKey is OLTIBSYQIKQVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26ClN3/c1-5-13(6-2)18-9-8-12(17-18)10-16-14(4,7-3)11-15/h8-9,13,16H,5-7,10-11H2,1-4H3.
What are the key properties of 1-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-2-amine?
1-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-2-amine has a molecular weight of 271.84 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-2-amine is sourced from PubChem (CID 65024614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).