1-N-benzyl-1-N-cyclopropyl-2-iodobenzene-1,4-diamine

C16H17IN2 — CID 66094976

IUPAC1-N-benzyl-1-N-cyclopropyl-2-iodobenzene-1,4-diamine
SMILESNc1ccc(N(Cc2ccccc2)C2CC2)c(I)c1
InChIInChI=1S/C16H17IN2/c17-15-10-13(18)6-9-16(15)19(14-7-8-14)11-12-4-2-1-3-5-12/h1-6,9-10,14H,7-8,11,18H2
InChIKeyFADMRKPHZGGRQV-UHFFFAOYSA-N
MW364.23 g/mol
LogP4.04
Rot. Bonds4

About 1-N-benzyl-1-N-cyclopropyl-2-iodobenzene-1,4-diamine

1-N-benzyl-1-N-cyclopropyl-2-iodobenzene-1,4-diamine (PubChem CID 66094976) has the molecular formula C16H17IN2 and a molecular weight of 364.23 g/mol. Its IUPAC name is 1-N-benzyl-1-N-cyclopropyl-2-iodobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-benzyl-1-N-cyclopropyl-2-iodobenzene-1,4-diamine
PubChem CID66094976
Molecular FormulaC16H17IN2
Molecular Weight364.23 g/mol
Exact Mass364.04
IUPAC Name1-N-benzyl-1-N-cyclopropyl-2-iodobenzene-1,4-diamine
SMILESNc1ccc(N(Cc2ccccc2)C2CC2)c(I)c1
InChIInChI=1S/C16H17IN2/c17-15-10-13(18)6-9-16(15)19(14-7-8-14)11-12-4-2-1-3-5-12/h1-6,9-10,14H,7-8,11,18H2
InChIKeyFADMRKPHZGGRQV-UHFFFAOYSA-N
XLogP4.04
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-benzyl-1-N-cyclopropyl-2-iodobenzene-1,4-diamine?
The IUPAC name of 1-N-benzyl-1-N-cyclopropyl-2-iodobenzene-1,4-diamine (CID 66094976) is 1-N-benzyl-1-N-cyclopropyl-2-iodobenzene-1,4-diamine.
What is the SMILES notation for 1-N-benzyl-1-N-cyclopropyl-2-iodobenzene-1,4-diamine?
The canonical SMILES for 1-N-benzyl-1-N-cyclopropyl-2-iodobenzene-1,4-diamine is Nc1ccc(N(Cc2ccccc2)C2CC2)c(I)c1.
What is the InChIKey of 1-N-benzyl-1-N-cyclopropyl-2-iodobenzene-1,4-diamine?
The InChIKey is FADMRKPHZGGRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN2/c17-15-10-13(18)6-9-16(15)19(14-7-8-14)11-12-4-2-1-3-5-12/h1-6,9-10,14H,7-8,11,18H2.
What are the key properties of 1-N-benzyl-1-N-cyclopropyl-2-iodobenzene-1,4-diamine?
1-N-benzyl-1-N-cyclopropyl-2-iodobenzene-1,4-diamine has a molecular weight of 364.23 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-1-N-cyclopropyl-2-iodobenzene-1,4-diamine is sourced from PubChem (CID 66094976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).