1-N-[1-(diethylamino)propan-2-yl]-2-iodobenzene-1,4-diamine

C13H22IN3 — CID 66094177

IUPAC1-N-[1-(diethylamino)propan-2-yl]-2-iodobenzene-1,4-diamine
SMILESCCN(CC)CC(C)Nc1ccc(N)cc1I
InChIInChI=1S/C13H22IN3/c1-4-17(5-2)9-10(3)16-13-7-6-11(15)8-12(13)14/h6-8,10,16H,4-5,9,15H2,1-3H3
InChIKeyVTCVEDPGZSCMLV-UHFFFAOYSA-N
MW347.24 g/mol
LogP3.02
Rot. Bonds6

About 1-N-[1-(diethylamino)propan-2-yl]-2-iodobenzene-1,4-diamine

1-N-[1-(diethylamino)propan-2-yl]-2-iodobenzene-1,4-diamine (PubChem CID 66094177) has the molecular formula C13H22IN3 and a molecular weight of 347.24 g/mol. Its IUPAC name is 1-N-[1-(diethylamino)propan-2-yl]-2-iodobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[1-(diethylamino)propan-2-yl]-2-iodobenzene-1,4-diamine
PubChem CID66094177
Molecular FormulaC13H22IN3
Molecular Weight347.24 g/mol
Exact Mass347.09
IUPAC Name1-N-[1-(diethylamino)propan-2-yl]-2-iodobenzene-1,4-diamine
SMILESCCN(CC)CC(C)Nc1ccc(N)cc1I
InChIInChI=1S/C13H22IN3/c1-4-17(5-2)9-10(3)16-13-7-6-11(15)8-12(13)14/h6-8,10,16H,4-5,9,15H2,1-3H3
InChIKeyVTCVEDPGZSCMLV-UHFFFAOYSA-N
XLogP3.02
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1-N-[1-(diethylamino)propan-2-yl]-2-iodobenzene-1,4-diamine?
The IUPAC name of 1-N-[1-(diethylamino)propan-2-yl]-2-iodobenzene-1,4-diamine (CID 66094177) is 1-N-[1-(diethylamino)propan-2-yl]-2-iodobenzene-1,4-diamine.
What is the SMILES notation for 1-N-[1-(diethylamino)propan-2-yl]-2-iodobenzene-1,4-diamine?
The canonical SMILES for 1-N-[1-(diethylamino)propan-2-yl]-2-iodobenzene-1,4-diamine is CCN(CC)CC(C)Nc1ccc(N)cc1I.
What is the InChIKey of 1-N-[1-(diethylamino)propan-2-yl]-2-iodobenzene-1,4-diamine?
The InChIKey is VTCVEDPGZSCMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22IN3/c1-4-17(5-2)9-10(3)16-13-7-6-11(15)8-12(13)14/h6-8,10,16H,4-5,9,15H2,1-3H3.
What are the key properties of 1-N-[1-(diethylamino)propan-2-yl]-2-iodobenzene-1,4-diamine?
1-N-[1-(diethylamino)propan-2-yl]-2-iodobenzene-1,4-diamine has a molecular weight of 347.24 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(diethylamino)propan-2-yl]-2-iodobenzene-1,4-diamine is sourced from PubChem (CID 66094177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).