4-arsoroso-N-[(3-chloro-4-methylphenyl)methyl]aniline

C14H13AsClNO — CID 158255701

IUPAC4-arsoroso-N-[(3-chloro-4-methylphenyl)methyl]aniline
SMILESCc1ccc(CNc2ccc([As]=O)cc2)cc1Cl
InChIInChI=1S/C14H13AsClNO/c1-10-2-3-11(8-14(10)16)9-17-13-6-4-12(15-18)5-7-13/h2-8,17H,9H2,1H3
InChIKeyHQELSJORWHGYFQ-UHFFFAOYSA-N
MW321.64 g/mol
LogP2.94
Rot. Bonds4

About 4-arsoroso-N-[(3-chloro-4-methylphenyl)methyl]aniline

4-arsoroso-N-[(3-chloro-4-methylphenyl)methyl]aniline (PubChem CID 158255701) has the molecular formula C14H13AsClNO and a molecular weight of 321.64 g/mol. Its IUPAC name is 4-arsoroso-N-[(3-chloro-4-methylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-arsoroso-N-[(3-chloro-4-methylphenyl)methyl]aniline
PubChem CID158255701
Molecular FormulaC14H13AsClNO
Molecular Weight321.64 g/mol
Exact Mass320.99
IUPAC Name4-arsoroso-N-[(3-chloro-4-methylphenyl)methyl]aniline
SMILESCc1ccc(CNc2ccc([As]=O)cc2)cc1Cl
InChIInChI=1S/C14H13AsClNO/c1-10-2-3-11(8-14(10)16)9-17-13-6-4-12(15-18)5-7-13/h2-8,17H,9H2,1H3
InChIKeyHQELSJORWHGYFQ-UHFFFAOYSA-N
XLogP2.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.64
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-methylphenyl)methyl]-4-methylaniline
CID 106816096
4-[(3-chloro-4-methylphenyl)methylamino]-2-methylphenol
CID 106817009
N-[(3-chloro-4-methylphenyl)methyl]-4-(triazol-2-yl)aniline
CID 106816511
N-[(3-chloro-4-methylphenyl)methyl]thiophen-3-amine
CID 106816916
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline
CID 29045125
3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline
CID 106817045
N-[(3-chloro-4-methylphenyl)methyl]-3,5-dimethoxyaniline
CID 106816044
2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816229
2-chloro-5-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816335
2-[4-[(3-chloro-4-methylphenyl)methylamino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 126803535
N-[(3-chloro-4-methylphenyl)methyl]-2,4,6-trimethylaniline
CID 106816595
N-benzyl-3-chloro-4-methylaniline
CID 18778604

Frequently Asked Questions

What is the IUPAC name of 4-arsoroso-N-[(3-chloro-4-methylphenyl)methyl]aniline?
The IUPAC name of 4-arsoroso-N-[(3-chloro-4-methylphenyl)methyl]aniline (CID 158255701) is 4-arsoroso-N-[(3-chloro-4-methylphenyl)methyl]aniline.
What is the SMILES notation for 4-arsoroso-N-[(3-chloro-4-methylphenyl)methyl]aniline?
The canonical SMILES for 4-arsoroso-N-[(3-chloro-4-methylphenyl)methyl]aniline is Cc1ccc(CNc2ccc([As]=O)cc2)cc1Cl.
What is the InChIKey of 4-arsoroso-N-[(3-chloro-4-methylphenyl)methyl]aniline?
The InChIKey is HQELSJORWHGYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13AsClNO/c1-10-2-3-11(8-14(10)16)9-17-13-6-4-12(15-18)5-7-13/h2-8,17H,9H2,1H3.
What are the key properties of 4-arsoroso-N-[(3-chloro-4-methylphenyl)methyl]aniline?
4-arsoroso-N-[(3-chloro-4-methylphenyl)methyl]aniline has a molecular weight of 321.64 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-arsoroso-N-[(3-chloro-4-methylphenyl)methyl]aniline is sourced from PubChem (CID 158255701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).