3-N-(3-iodo-4-methylphenyl)butane-2,3-diamine

C11H17IN2 — CID 130574019

IUPAC3-N-(3-iodo-4-methylphenyl)butane-2,3-diamine
SMILESCc1ccc(NC(C)C(C)N)cc1I
InChIInChI=1S/C11H17IN2/c1-7-4-5-10(6-11(7)12)14-9(3)8(2)13/h4-6,8-9,14H,13H2,1-3H3
InChIKeyPIRRHIBCFZGCGF-UHFFFAOYSA-N
MW304.18 g/mol
LogP2.75
Rot. Bonds3

About 3-N-(3-iodo-4-methylphenyl)butane-2,3-diamine

3-N-(3-iodo-4-methylphenyl)butane-2,3-diamine (PubChem CID 130574019) has the molecular formula C11H17IN2 and a molecular weight of 304.18 g/mol. Its IUPAC name is 3-N-(3-iodo-4-methylphenyl)butane-2,3-diamine.

Molecular Properties

Compound Name3-N-(3-iodo-4-methylphenyl)butane-2,3-diamine
PubChem CID130574019
Molecular FormulaC11H17IN2
Molecular Weight304.18 g/mol
Exact Mass304.04
IUPAC Name3-N-(3-iodo-4-methylphenyl)butane-2,3-diamine
SMILESCc1ccc(NC(C)C(C)N)cc1I
InChIInChI=1S/C11H17IN2/c1-7-4-5-10(6-11(7)12)14-9(3)8(2)13/h4-6,8-9,14H,13H2,1-3H3
InChIKeyPIRRHIBCFZGCGF-UHFFFAOYSA-N
XLogP2.75
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-iodo-4-methyl-N-(5-methylhexan-2-yl)aniline
CID 43716218
N-but-3-yn-2-yl-3-iodo-4-methylaniline
CID 130498087
3-iodo-N-(4-methoxy-4-methylpentan-2-yl)-4-methylaniline
CID 43716067
5-[1-(3-iodo-4-methylanilino)ethyl]benzene-1,3-diol
CID 107705679
N-(1-ethylsulfonylpropan-2-yl)-3-iodo-4-methylaniline
CID 115917176
3-iodo-4-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 60972545
3-iodo-4-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]aniline
CID 115917182
2-(3-iodo-4-methylanilino)-N-(2-methylpropyl)propanamide
CID 113219253
2-amino-N-(3-iodo-4-methylphenyl)butanamide
CID 43707975
3-amino-N-(3-iodo-4-methylphenyl)-2-methylpropanamide
CID 62671199
3-iodo-N-(2-methoxypropyl)-4-methylaniline
CID 126975577
3-(3-iodo-4-methylanilino)-2-methylpropan-1-ol
CID 130498102

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-iodo-4-methylphenyl)butane-2,3-diamine?
The IUPAC name of 3-N-(3-iodo-4-methylphenyl)butane-2,3-diamine (CID 130574019) is 3-N-(3-iodo-4-methylphenyl)butane-2,3-diamine.
What is the SMILES notation for 3-N-(3-iodo-4-methylphenyl)butane-2,3-diamine?
The canonical SMILES for 3-N-(3-iodo-4-methylphenyl)butane-2,3-diamine is Cc1ccc(NC(C)C(C)N)cc1I.
What is the InChIKey of 3-N-(3-iodo-4-methylphenyl)butane-2,3-diamine?
The InChIKey is PIRRHIBCFZGCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN2/c1-7-4-5-10(6-11(7)12)14-9(3)8(2)13/h4-6,8-9,14H,13H2,1-3H3.
What are the key properties of 3-N-(3-iodo-4-methylphenyl)butane-2,3-diamine?
3-N-(3-iodo-4-methylphenyl)butane-2,3-diamine has a molecular weight of 304.18 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-iodo-4-methylphenyl)butane-2,3-diamine is sourced from PubChem (CID 130574019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).