N-[(2-bromophenyl)methyl]-4-chloro-2-iodoaniline

C13H10BrClIN — CID 107631624

IUPACN-[(2-bromophenyl)methyl]-4-chloro-2-iodoaniline
SMILESClc1ccc(NCc2ccccc2Br)c(I)c1
InChIInChI=1S/C13H10BrClIN/c14-11-4-2-1-3-9(11)8-17-13-6-5-10(15)7-12(13)16/h1-7,17H,8H2
InChIKeyQRSHLGQUMBBEGI-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.32
Rot. Bonds3

About N-[(2-bromophenyl)methyl]-4-chloro-2-iodoaniline

N-[(2-bromophenyl)methyl]-4-chloro-2-iodoaniline (PubChem CID 107631624) has the molecular formula C13H10BrClIN and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-4-chloro-2-iodoaniline.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-4-chloro-2-iodoaniline
PubChem CID107631624
Molecular FormulaC13H10BrClIN
Molecular Weight422.49 g/mol
Exact Mass420.87
IUPAC NameN-[(2-bromophenyl)methyl]-4-chloro-2-iodoaniline
SMILESClc1ccc(NCc2ccccc2Br)c(I)c1
InChIInChI=1S/C13H10BrClIN/c14-11-4-2-1-3-9(11)8-17-13-6-5-10(15)7-12(13)16/h1-7,17H,8H2
InChIKeyQRSHLGQUMBBEGI-UHFFFAOYSA-N
XLogP5.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromophenyl)methyl]-4-fluoro-2-iodoaniline
CID 79769241
N-benzyl-4-chloro-2-iodoaniline
CID 71507320
N-[2-[(4-chloro-2-iodoanilino)methyl]phenyl]acetamide
CID 107631977
2-[(4-chloro-2-iodoanilino)methyl]-6-methylphenol
CID 107631732
4-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-2-iodoaniline
CID 107632436
N-[(2-aminophenyl)methyl]-2-bromo-4-chloroaniline
CID 81262192
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-iodoaniline
CID 107631640
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline
CID 107787441
4-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-2,3-dichloroaniline
CID 107788034
N-[(5-bromo-2-pyridinyl)methyl]-4-chloro-2-iodoaniline
CID 107632508
1-[(2-bromophenyl)methyl]-3-(4-chloro-2-methylphenyl)thiourea
CID 3482975
2-bromo-4-chloro-N-[(2-cyclopropylphenyl)methyl]aniline
CID 81263184

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-4-chloro-2-iodoaniline?
The IUPAC name of N-[(2-bromophenyl)methyl]-4-chloro-2-iodoaniline (CID 107631624) is N-[(2-bromophenyl)methyl]-4-chloro-2-iodoaniline.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-4-chloro-2-iodoaniline?
The canonical SMILES for N-[(2-bromophenyl)methyl]-4-chloro-2-iodoaniline is Clc1ccc(NCc2ccccc2Br)c(I)c1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-4-chloro-2-iodoaniline?
The InChIKey is QRSHLGQUMBBEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClIN/c14-11-4-2-1-3-9(11)8-17-13-6-5-10(15)7-12(13)16/h1-7,17H,8H2.
What are the key properties of N-[(2-bromophenyl)methyl]-4-chloro-2-iodoaniline?
N-[(2-bromophenyl)methyl]-4-chloro-2-iodoaniline has a molecular weight of 422.49 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-4-chloro-2-iodoaniline is sourced from PubChem (CID 107631624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).