3-chloro-2-[(3-iodo-4-methylanilino)methyl]phenol

C14H13ClINO — CID 114318031

IUPAC3-chloro-2-[(3-iodo-4-methylanilino)methyl]phenol
SMILESCc1ccc(NCc2c(O)cccc2Cl)cc1I
InChIInChI=1S/C14H13ClINO/c1-9-5-6-10(7-13(9)16)17-8-11-12(15)3-2-4-14(11)18/h2-7,17-18H,8H2,1H3
InChIKeyLLGVMAZYQADAPC-UHFFFAOYSA-N
MW373.62 g/mol
LogP4.57
Rot. Bonds3

About 3-chloro-2-[(3-iodo-4-methylanilino)methyl]phenol

3-chloro-2-[(3-iodo-4-methylanilino)methyl]phenol (PubChem CID 114318031) has the molecular formula C14H13ClINO and a molecular weight of 373.62 g/mol. Its IUPAC name is 3-chloro-2-[(3-iodo-4-methylanilino)methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[(3-iodo-4-methylanilino)methyl]phenol
PubChem CID114318031
Molecular FormulaC14H13ClINO
Molecular Weight373.62 g/mol
Exact Mass372.97
IUPAC Name3-chloro-2-[(3-iodo-4-methylanilino)methyl]phenol
SMILESCc1ccc(NCc2c(O)cccc2Cl)cc1I
InChIInChI=1S/C14H13ClINO/c1-9-5-6-10(7-13(9)16)17-8-11-12(15)3-2-4-14(11)18/h2-7,17-18H,8H2,1H3
InChIKeyLLGVMAZYQADAPC-UHFFFAOYSA-N
XLogP4.57
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.62
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-4-methylaniline
CID 43230331
3-chloro-2-[(4-hydroxy-3-methylanilino)methyl]phenol
CID 113276536
2-chloro-6-[(3-iodo-4-methylanilino)methyl]phenol
CID 112606492
5-[(2-chloro-6-methoxyphenyl)methylamino]-2-methylphenol
CID 107700839
3-chloro-2-[(2-iodoanilino)methyl]phenol
CID 113276494
4-[(3-iodo-4-methylanilino)methyl]benzene-1,3-diol
CID 43716212
3-chloro-2-[(4-propan-2-yloxyanilino)methyl]phenol
CID 79479384
3-[(2-chloro-6-hydroxyphenyl)methylamino]benzoic acid
CID 114317931
2-[(1-benzothiophen-5-ylamino)methyl]-3-chlorophenol
CID 114317994
N-[(2,6-dichlorophenyl)methyl]-4-iodoaniline
CID 28878736
N-[(3-chloro-4-fluorophenyl)methyl]-3-iodo-4-methylaniline
CID 81144509
3-chloro-2-[(3,3-dimethylbutylamino)methyl]phenol
CID 115625573

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3-iodo-4-methylanilino)methyl]phenol?
The IUPAC name of 3-chloro-2-[(3-iodo-4-methylanilino)methyl]phenol (CID 114318031) is 3-chloro-2-[(3-iodo-4-methylanilino)methyl]phenol.
What is the SMILES notation for 3-chloro-2-[(3-iodo-4-methylanilino)methyl]phenol?
The canonical SMILES for 3-chloro-2-[(3-iodo-4-methylanilino)methyl]phenol is Cc1ccc(NCc2c(O)cccc2Cl)cc1I.
What is the InChIKey of 3-chloro-2-[(3-iodo-4-methylanilino)methyl]phenol?
The InChIKey is LLGVMAZYQADAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClINO/c1-9-5-6-10(7-13(9)16)17-8-11-12(15)3-2-4-14(11)18/h2-7,17-18H,8H2,1H3.
What are the key properties of 3-chloro-2-[(3-iodo-4-methylanilino)methyl]phenol?
3-chloro-2-[(3-iodo-4-methylanilino)methyl]phenol has a molecular weight of 373.62 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3-iodo-4-methylanilino)methyl]phenol is sourced from PubChem (CID 114318031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).