[3-(azepan-1-yl)-1-(4-iodophenyl)-3-methylbutan-2-yl]hydrazine

C17H28IN3 — CID 105240327

IUPAC[3-(azepan-1-yl)-1-(4-iodophenyl)-3-methylbutan-2-yl]hydrazine
SMILESCC(C)(C(Cc1ccc(I)cc1)NN)N1CCCCCC1
InChIInChI=1S/C17H28IN3/c1-17(2,21-11-5-3-4-6-12-21)16(20-19)13-14-7-9-15(18)10-8-14/h7-10,16,20H,3-6,11-13,19H2,1-2H3
InChIKeyQKNJWJAFWHACCF-UHFFFAOYSA-N
MW401.34 g/mol
LogP3.32
Rot. Bonds5

About [3-(azepan-1-yl)-1-(4-iodophenyl)-3-methylbutan-2-yl]hydrazine

[3-(azepan-1-yl)-1-(4-iodophenyl)-3-methylbutan-2-yl]hydrazine (PubChem CID 105240327) has the molecular formula C17H28IN3 and a molecular weight of 401.34 g/mol. Its IUPAC name is [3-(azepan-1-yl)-1-(4-iodophenyl)-3-methylbutan-2-yl]hydrazine.

Molecular Properties

Compound Name[3-(azepan-1-yl)-1-(4-iodophenyl)-3-methylbutan-2-yl]hydrazine
PubChem CID105240327
Molecular FormulaC17H28IN3
Molecular Weight401.34 g/mol
Exact Mass401.13
IUPAC Name[3-(azepan-1-yl)-1-(4-iodophenyl)-3-methylbutan-2-yl]hydrazine
SMILESCC(C)(C(Cc1ccc(I)cc1)NN)N1CCCCCC1
InChIInChI=1S/C17H28IN3/c1-17(2,21-11-5-3-4-6-12-21)16(20-19)13-14-7-9-15(18)10-8-14/h7-10,16,20H,3-6,11-13,19H2,1-2H3
InChIKeyQKNJWJAFWHACCF-UHFFFAOYSA-N
XLogP3.32
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(3,4-dimethylphenyl)-3-methyl-3-piperidin-1-ylbutan-2-yl]hydrazine
CID 105239895
[1-(3-chloro-4-fluorophenyl)-3-methyl-3-piperidin-1-ylbutan-2-yl]hydrazine
CID 103043966
[1-(furan-3-yl)-3-methyl-3-pyrrolidin-1-ylbutan-2-yl]hydrazine
CID 105239574
[1-(3-fluorophenyl)-3-methyl-3-piperidin-1-ylbutan-2-yl]hydrazine
CID 105239805
N-ethyl-1-(4-fluorophenyl)-3-methyl-3-piperidin-1-ylbutan-2-amine
CID 79052048
(3-methyl-3-piperidin-1-yl-1-thiophen-2-ylbutan-2-yl)hydrazine
CID 105239963
[3-(azepan-1-yl)-3-methyl-1-(1,3-thiazol-5-yl)butan-2-yl]hydrazine
CID 105240294
[1-(2-bromophenyl)-3-methyl-3-piperidin-1-ylbutan-2-yl]hydrazine
CID 105239989
[1,1,1-trifluoro-3-(4-iodophenyl)propan-2-yl]hydrazine
CID 105215678
2-hydrazinyl-1-(4-iodophenyl)-N,N,3-trimethylpentan-3-amine
CID 105240562
1-(4-chlorophenyl)-N-ethyl-3-methyl-3-piperidin-1-ylbutan-2-amine
CID 79052033
[1-(5-fluoro-2-methylphenyl)-3-methyl-3-piperidin-1-ylbutan-2-yl]hydrazine
CID 105377853

Frequently Asked Questions

What is the IUPAC name of [3-(azepan-1-yl)-1-(4-iodophenyl)-3-methylbutan-2-yl]hydrazine?
The IUPAC name of [3-(azepan-1-yl)-1-(4-iodophenyl)-3-methylbutan-2-yl]hydrazine (CID 105240327) is [3-(azepan-1-yl)-1-(4-iodophenyl)-3-methylbutan-2-yl]hydrazine.
What is the SMILES notation for [3-(azepan-1-yl)-1-(4-iodophenyl)-3-methylbutan-2-yl]hydrazine?
The canonical SMILES for [3-(azepan-1-yl)-1-(4-iodophenyl)-3-methylbutan-2-yl]hydrazine is CC(C)(C(Cc1ccc(I)cc1)NN)N1CCCCCC1.
What is the InChIKey of [3-(azepan-1-yl)-1-(4-iodophenyl)-3-methylbutan-2-yl]hydrazine?
The InChIKey is QKNJWJAFWHACCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28IN3/c1-17(2,21-11-5-3-4-6-12-21)16(20-19)13-14-7-9-15(18)10-8-14/h7-10,16,20H,3-6,11-13,19H2,1-2H3.
What are the key properties of [3-(azepan-1-yl)-1-(4-iodophenyl)-3-methylbutan-2-yl]hydrazine?
[3-(azepan-1-yl)-1-(4-iodophenyl)-3-methylbutan-2-yl]hydrazine has a molecular weight of 401.34 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azepan-1-yl)-1-(4-iodophenyl)-3-methylbutan-2-yl]hydrazine is sourced from PubChem (CID 105240327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).