2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine

C16H30ClN3O — CID 83141541

IUPAC2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine
SMILESCCn1nc(C)c(Cl)c1CC(CNCCOC)C(C)(C)C
InChIInChI=1S/C16H30ClN3O/c1-7-20-14(15(17)12(2)19-20)10-13(16(3,4)5)11-18-8-9-21-6/h13,18H,7-11H2,1-6H3
InChIKeyAJENHVUPGPEPCI-UHFFFAOYSA-N
MW315.89 g/mol
LogP3.31
Rot. Bonds8

About 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine

2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine (PubChem CID 83141541) has the molecular formula C16H30ClN3O and a molecular weight of 315.89 g/mol. Its IUPAC name is 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine
PubChem CID83141541
Molecular FormulaC16H30ClN3O
Molecular Weight315.89 g/mol
Exact Mass315.21
IUPAC Name2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine
SMILESCCn1nc(C)c(Cl)c1CC(CNCCOC)C(C)(C)C
InChIInChI=1S/C16H30ClN3O/c1-7-20-14(15(17)12(2)19-20)10-13(16(3,4)5)11-18-8-9-21-6/h13,18H,7-11H2,1-6H3
InChIKeyAJENHVUPGPEPCI-UHFFFAOYSA-N
XLogP3.31
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.89
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-(2-methoxyethyl)-2,3-dimethylbutan-1-amine
CID 83149836
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2-methoxyethylamino)-2-methylbutan-2-ol
CID 66001097
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-ethyl-3,3-dimethylbutan-1-amine
CID 83139794
4-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N,2,3-trimethylbutan-1-amine
CID 81015787
2-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine
CID 83139258
2-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine
CID 83139452
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutanoic acid
CID 83139088
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxy-N,3-dimethylbutan-2-amine
CID 116726552
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutan-2-amine
CID 104828116
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N,3,3-trimethylbutan-1-amine
CID 83139494
2-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine
CID 83139642
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-1,1-dimethoxypropan-2-amine
CID 79492047

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine?
The IUPAC name of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine (CID 83141541) is 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine.
What is the SMILES notation for 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine?
The canonical SMILES for 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine is CCn1nc(C)c(Cl)c1CC(CNCCOC)C(C)(C)C.
What is the InChIKey of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine?
The InChIKey is AJENHVUPGPEPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30ClN3O/c1-7-20-14(15(17)12(2)19-20)10-13(16(3,4)5)11-18-8-9-21-6/h13,18H,7-11H2,1-6H3.
What are the key properties of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine?
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine has a molecular weight of 315.89 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 83141541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).