N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-5-iodopentan-1-amine

C12H22IN3 — CID 107320052

IUPACN-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-5-iodopentan-1-amine
SMILESCCc1cc(CNCCCCCI)n(C)n1
InChIInChI=1S/C12H22IN3/c1-3-11-9-12(16(2)15-11)10-14-8-6-4-5-7-13/h9,14H,3-8,10H2,1-2H3
InChIKeyZNFZWFWCIQHENP-UHFFFAOYSA-N
MW335.23 g/mol
LogP2.68
Rot. Bonds8

About N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-5-iodopentan-1-amine

N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-5-iodopentan-1-amine (PubChem CID 107320052) has the molecular formula C12H22IN3 and a molecular weight of 335.23 g/mol. Its IUPAC name is N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-5-iodopentan-1-amine.

Molecular Properties

Compound NameN-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-5-iodopentan-1-amine
PubChem CID107320052
Molecular FormulaC12H22IN3
Molecular Weight335.23 g/mol
Exact Mass335.09
IUPAC NameN-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-5-iodopentan-1-amine
SMILESCCc1cc(CNCCCCCI)n(C)n1
InChIInChI=1S/C12H22IN3/c1-3-11-9-12(16(2)15-11)10-14-8-6-4-5-7-13/h9,14H,3-8,10H2,1-2H3
InChIKeyZNFZWFWCIQHENP-UHFFFAOYSA-N
XLogP2.68
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1,3-diethylpyrazol-5-yl)methyl]-3-iodopropan-1-amine
CID 114503610
2-but-3-enoxy-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]ethanamine
CID 106402039
2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]ethyl carbamate
CID 83211873
4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]butan-1-amine
CID 106844918
2-(cyclopropylmethoxy)-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]ethanamine
CID 114097894
1-(3-ethyl-1-methylpyrazol-5-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 79236885
2-ethyl-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]hexan-1-amine
CID 114004597
N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-2-(oxolan-3-yl)ethanamine
CID 114130531
2-chloro-3-ethyl-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]pentan-1-amine
CID 106286036
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-iodohexan-1-amine
CID 114008204
1-(3-ethyl-1-methylpyrazol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106399467
1-(3-ethyl-1-methylpyrazol-5-yl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
CID 114180368

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-5-iodopentan-1-amine?
The IUPAC name of N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-5-iodopentan-1-amine (CID 107320052) is N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-5-iodopentan-1-amine.
What is the SMILES notation for N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-5-iodopentan-1-amine?
The canonical SMILES for N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-5-iodopentan-1-amine is CCc1cc(CNCCCCCI)n(C)n1.
What is the InChIKey of N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-5-iodopentan-1-amine?
The InChIKey is ZNFZWFWCIQHENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22IN3/c1-3-11-9-12(16(2)15-11)10-14-8-6-4-5-7-13/h9,14H,3-8,10H2,1-2H3.
What are the key properties of N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-5-iodopentan-1-amine?
N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-5-iodopentan-1-amine has a molecular weight of 335.23 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-5-iodopentan-1-amine is sourced from PubChem (CID 107320052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).