4-[3-[6-(dimethylamino)hexyl]pyrrolidin-1-yl]aniline;hydroiodide

C18H32IN3 — CID 173073608

IUPAC4-[3-[6-(dimethylamino)hexyl]pyrrolidin-1-yl]aniline;hydroiodide
SMILESCN(C)CCCCCCC1CCN(c2ccc(N)cc2)C1.I
InChIInChI=1S/C18H31N3.HI/c1-20(2)13-6-4-3-5-7-16-12-14-21(15-16)18-10-8-17(19)9-11-18;/h8-11,16H,3-7,12-15,19H2,1-2H3;1H
InChIKeyNTXLVYGXSSYCDT-UHFFFAOYSA-N
MW417.38 g/mol
LogP4.23
Rot. Bonds8

About 4-[3-[6-(dimethylamino)hexyl]pyrrolidin-1-yl]aniline;hydroiodide

4-[3-[6-(dimethylamino)hexyl]pyrrolidin-1-yl]aniline;hydroiodide (PubChem CID 173073608) has the molecular formula C18H32IN3 and a molecular weight of 417.38 g/mol. Its IUPAC name is 4-[3-[6-(dimethylamino)hexyl]pyrrolidin-1-yl]aniline;hydroiodide.

Molecular Properties

Compound Name4-[3-[6-(dimethylamino)hexyl]pyrrolidin-1-yl]aniline;hydroiodide
PubChem CID173073608
Molecular FormulaC18H32IN3
Molecular Weight417.38 g/mol
Exact Mass417.16
IUPAC Name4-[3-[6-(dimethylamino)hexyl]pyrrolidin-1-yl]aniline;hydroiodide
SMILESCN(C)CCCCCCC1CCN(c2ccc(N)cc2)C1.I
InChIInChI=1S/C18H31N3.HI/c1-20(2)13-6-4-3-5-7-16-12-14-21(15-16)18-10-8-17(19)9-11-18;/h8-11,16H,3-7,12-15,19H2,1-2H3;1H
InChIKeyNTXLVYGXSSYCDT-UHFFFAOYSA-N
XLogP4.23
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(dimethylamino)hexyl]pyrrolidin-1-yl]aniline;hydroiodide?
The IUPAC name of 4-[3-[6-(dimethylamino)hexyl]pyrrolidin-1-yl]aniline;hydroiodide (CID 173073608) is 4-[3-[6-(dimethylamino)hexyl]pyrrolidin-1-yl]aniline;hydroiodide.
What is the SMILES notation for 4-[3-[6-(dimethylamino)hexyl]pyrrolidin-1-yl]aniline;hydroiodide?
The canonical SMILES for 4-[3-[6-(dimethylamino)hexyl]pyrrolidin-1-yl]aniline;hydroiodide is CN(C)CCCCCCC1CCN(c2ccc(N)cc2)C1.I.
What is the InChIKey of 4-[3-[6-(dimethylamino)hexyl]pyrrolidin-1-yl]aniline;hydroiodide?
The InChIKey is NTXLVYGXSSYCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3.HI/c1-20(2)13-6-4-3-5-7-16-12-14-21(15-16)18-10-8-17(19)9-11-18;/h8-11,16H,3-7,12-15,19H2,1-2H3;1H.
What are the key properties of 4-[3-[6-(dimethylamino)hexyl]pyrrolidin-1-yl]aniline;hydroiodide?
4-[3-[6-(dimethylamino)hexyl]pyrrolidin-1-yl]aniline;hydroiodide has a molecular weight of 417.38 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-(dimethylamino)hexyl]pyrrolidin-1-yl]aniline;hydroiodide is sourced from PubChem (CID 173073608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).