1-N-(3-ethylpentan-2-yl)-4-iodobenzene-1,2-diamine

C13H21IN2 — CID 66079740

IUPAC1-N-(3-ethylpentan-2-yl)-4-iodobenzene-1,2-diamine
SMILESCCC(CC)C(C)Nc1ccc(I)cc1N
InChIInChI=1S/C13H21IN2/c1-4-10(5-2)9(3)16-13-7-6-11(14)8-12(13)15/h6-10,16H,4-5,15H2,1-3H3
InChIKeyXWPDIDDRADWRGC-UHFFFAOYSA-N
MW332.23 g/mol
LogP4.11
Rot. Bonds5

About 1-N-(3-ethylpentan-2-yl)-4-iodobenzene-1,2-diamine

1-N-(3-ethylpentan-2-yl)-4-iodobenzene-1,2-diamine (PubChem CID 66079740) has the molecular formula C13H21IN2 and a molecular weight of 332.23 g/mol. Its IUPAC name is 1-N-(3-ethylpentan-2-yl)-4-iodobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(3-ethylpentan-2-yl)-4-iodobenzene-1,2-diamine
PubChem CID66079740
Molecular FormulaC13H21IN2
Molecular Weight332.23 g/mol
Exact Mass332.07
IUPAC Name1-N-(3-ethylpentan-2-yl)-4-iodobenzene-1,2-diamine
SMILESCCC(CC)C(C)Nc1ccc(I)cc1N
InChIInChI=1S/C13H21IN2/c1-4-10(5-2)9(3)16-13-7-6-11(14)8-12(13)15/h6-10,16H,4-5,15H2,1-3H3
InChIKeyXWPDIDDRADWRGC-UHFFFAOYSA-N
XLogP4.11
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 54.11
H-Bond Donors ≤ 52
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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Related Compounds

3-(2-amino-4-iodoanilino)-2-methylsulfanylbutan-1-ol
CID 106154806
1-N-(3,3-dimethylbutan-2-yl)-4-iodobenzene-1,2-diamine
CID 104827380
3-(2-amino-4-iodoanilino)butan-1-ol
CID 83177225
2-(2-amino-4-iodoanilino)propane-1,3-diol
CID 66081930
1-N-[1-(4-chlorophenyl)ethyl]-4-iodobenzene-1,2-diamine
CID 66065911
4-bromo-1-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,2-diamine
CID 66112513
2-chloro-4-iodo-N-(3-methylpentan-2-yl)aniline
CID 43733550
1-N-[(E)-but-2-enyl]-4-iodobenzene-1,2-diamine
CID 131242821
3-chloro-1-N-(3-ethylpentan-2-yl)benzene-1,2-diamine
CID 104834569
ethyl 4-amino-3-(3-ethylpentan-2-ylamino)benzoate
CID 82796257
1-(2-amino-4-iodoanilino)-3-methoxypropan-2-ol
CID 66080338
5-(2-amino-4-iodoanilino)-2-methylpentan-1-ol
CID 106154281

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-ethylpentan-2-yl)-4-iodobenzene-1,2-diamine?
The IUPAC name of 1-N-(3-ethylpentan-2-yl)-4-iodobenzene-1,2-diamine (CID 66079740) is 1-N-(3-ethylpentan-2-yl)-4-iodobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(3-ethylpentan-2-yl)-4-iodobenzene-1,2-diamine?
The canonical SMILES for 1-N-(3-ethylpentan-2-yl)-4-iodobenzene-1,2-diamine is CCC(CC)C(C)Nc1ccc(I)cc1N.
What is the InChIKey of 1-N-(3-ethylpentan-2-yl)-4-iodobenzene-1,2-diamine?
The InChIKey is XWPDIDDRADWRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21IN2/c1-4-10(5-2)9(3)16-13-7-6-11(14)8-12(13)15/h6-10,16H,4-5,15H2,1-3H3.
What are the key properties of 1-N-(3-ethylpentan-2-yl)-4-iodobenzene-1,2-diamine?
1-N-(3-ethylpentan-2-yl)-4-iodobenzene-1,2-diamine has a molecular weight of 332.23 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-ethylpentan-2-yl)-4-iodobenzene-1,2-diamine is sourced from PubChem (CID 66079740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).