N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-iodo-3-methylbutan-2-amine

C12H21ClIN3 — CID 107859448

IUPACN-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-iodo-3-methylbutan-2-amine
SMILESCCn1nc(C)c(Cl)c1CNC(CI)C(C)C
InChIInChI=1S/C12H21ClIN3/c1-5-17-11(12(13)9(4)16-17)7-15-10(6-14)8(2)3/h8,10,15H,5-7H2,1-4H3
InChIKeyRQABEFCWEZIZGN-UHFFFAOYSA-N
MW369.68 g/mol
LogP3.41
Rot. Bonds6

About N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-iodo-3-methylbutan-2-amine

N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-iodo-3-methylbutan-2-amine (PubChem CID 107859448) has the molecular formula C12H21ClIN3 and a molecular weight of 369.68 g/mol. Its IUPAC name is N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-iodo-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-iodo-3-methylbutan-2-amine
PubChem CID107859448
Molecular FormulaC12H21ClIN3
Molecular Weight369.68 g/mol
Exact Mass369.05
IUPAC NameN-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-iodo-3-methylbutan-2-amine
SMILESCCn1nc(C)c(Cl)c1CNC(CI)C(C)C
InChIInChI=1S/C12H21ClIN3/c1-5-17-11(12(13)9(4)16-17)7-15-10(6-14)8(2)3/h8,10,15H,5-7H2,1-4H3
InChIKeyRQABEFCWEZIZGN-UHFFFAOYSA-N
XLogP3.41
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.68
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpentan-3-amine
CID 106353832
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutan-2-amine
CID 104828116
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 66242004
4-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N,2,3-trimethylbutan-1-amine
CID 81015787
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methyloxan-4-amine
CID 113491072
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-1,1-dimethoxypropan-2-amine
CID 79492047
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]pentan-2-ol
CID 113495772
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 83160310
4-bromo-2,3-dichloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline
CID 107789023
[3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-yl]hydrazine
CID 105264979
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine
CID 104998740
2-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-fluoroaniline
CID 107528314

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-iodo-3-methylbutan-2-amine?
The IUPAC name of N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-iodo-3-methylbutan-2-amine (CID 107859448) is N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-iodo-3-methylbutan-2-amine.
What is the SMILES notation for N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-iodo-3-methylbutan-2-amine?
The canonical SMILES for N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-iodo-3-methylbutan-2-amine is CCn1nc(C)c(Cl)c1CNC(CI)C(C)C.
What is the InChIKey of N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-iodo-3-methylbutan-2-amine?
The InChIKey is RQABEFCWEZIZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClIN3/c1-5-17-11(12(13)9(4)16-17)7-15-10(6-14)8(2)3/h8,10,15H,5-7H2,1-4H3.
What are the key properties of N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-iodo-3-methylbutan-2-amine?
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-iodo-3-methylbutan-2-amine has a molecular weight of 369.68 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-iodo-3-methylbutan-2-amine is sourced from PubChem (CID 107859448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).