2-[[[(Z)-2-aminoethenyl]-(iodoamino)amino]methyl]-5-chloroaniline

C9H12ClIN4 — CID 89378614

IUPAC2-[[[(Z)-2-aminoethenyl]-(iodoamino)amino]methyl]-5-chloroaniline
SMILESN/C=C\N(Cc1ccc(Cl)cc1N)NI
InChIInChI=1S/C9H12ClIN4/c10-8-2-1-7(9(13)5-8)6-15(14-11)4-3-12/h1-5,14H,6,12-13H2/b4-3-
InChIKeyUQCGNQYEQULCMH-ARJAWSKDSA-N
MW338.58 g/mol
LogP2.01
Rot. Bonds4

About 2-[[[(Z)-2-aminoethenyl]-(iodoamino)amino]methyl]-5-chloroaniline

2-[[[(Z)-2-aminoethenyl]-(iodoamino)amino]methyl]-5-chloroaniline (PubChem CID 89378614) has the molecular formula C9H12ClIN4 and a molecular weight of 338.58 g/mol. Its IUPAC name is 2-[[[(Z)-2-aminoethenyl]-(iodoamino)amino]methyl]-5-chloroaniline.

Molecular Properties

Compound Name2-[[[(Z)-2-aminoethenyl]-(iodoamino)amino]methyl]-5-chloroaniline
PubChem CID89378614
Molecular FormulaC9H12ClIN4
Molecular Weight338.58 g/mol
Exact Mass337.98
IUPAC Name2-[[[(Z)-2-aminoethenyl]-(iodoamino)amino]methyl]-5-chloroaniline
SMILESN/C=C\N(Cc1ccc(Cl)cc1N)NI
InChIInChI=1S/C9H12ClIN4/c10-8-2-1-7(9(13)5-8)6-15(14-11)4-3-12/h1-5,14H,6,12-13H2/b4-3-
InChIKeyUQCGNQYEQULCMH-ARJAWSKDSA-N
XLogP2.01
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.58
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-amino-4-chlorophenyl)methyl-(cyanomethyl)amino]acetonitrile
CID 62100231
2-[[bis(3-methylbutyl)amino]methyl]-5-chloroaniline
CID 107869294
2-(2-amino-4-chlorophenyl)acetaldehyde
CID 87129897
5-chloro-2-[(N-methylanilino)methyl]aniline
CID 62100206
2-[(2-amino-4-chlorophenyl)methyl-butylamino]acetamide
CID 55037491
5-chloro-2-[[3-methoxypropyl(methyl)amino]methyl]aniline
CID 62984797
5-chloro-2-[[cyclopentylmethyl(methyl)amino]methyl]aniline
CID 63632089
5-chloro-2-(2-methylprop-2-enyl)aniline
CID 130018936
1-(2-amino-4-chlorophenyl)propan-2-one
CID 118813133
2-[2-(2-bromo-4-chlorophenyl)ethyl]-5-chloroaniline
CID 10783688
3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63284421
2-[[butyl(cyclopropyl)amino]methyl]-5-chloroaniline
CID 55037213

Frequently Asked Questions

What is the IUPAC name of 2-[[[(Z)-2-aminoethenyl]-(iodoamino)amino]methyl]-5-chloroaniline?
The IUPAC name of 2-[[[(Z)-2-aminoethenyl]-(iodoamino)amino]methyl]-5-chloroaniline (CID 89378614) is 2-[[[(Z)-2-aminoethenyl]-(iodoamino)amino]methyl]-5-chloroaniline.
What is the SMILES notation for 2-[[[(Z)-2-aminoethenyl]-(iodoamino)amino]methyl]-5-chloroaniline?
The canonical SMILES for 2-[[[(Z)-2-aminoethenyl]-(iodoamino)amino]methyl]-5-chloroaniline is N/C=C\N(Cc1ccc(Cl)cc1N)NI.
What is the InChIKey of 2-[[[(Z)-2-aminoethenyl]-(iodoamino)amino]methyl]-5-chloroaniline?
The InChIKey is UQCGNQYEQULCMH-ARJAWSKDSA-N. The full InChI is InChI=1S/C9H12ClIN4/c10-8-2-1-7(9(13)5-8)6-15(14-11)4-3-12/h1-5,14H,6,12-13H2/b4-3-.
What are the key properties of 2-[[[(Z)-2-aminoethenyl]-(iodoamino)amino]methyl]-5-chloroaniline?
2-[[[(Z)-2-aminoethenyl]-(iodoamino)amino]methyl]-5-chloroaniline has a molecular weight of 338.58 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(Z)-2-aminoethenyl]-(iodoamino)amino]methyl]-5-chloroaniline is sourced from PubChem (CID 89378614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).