3-iodo-4-methoxy-N,N-dimethylaniline

C9H12INO — CID 131552436

IUPAC3-iodo-4-methoxy-N,N-dimethylaniline
SMILESCOc1ccc(N(C)C)cc1I
InChIInChI=1S/C9H12INO/c1-11(2)7-4-5-9(12-3)8(10)6-7/h4-6H,1-3H3
InChIKeyHJFRMPXVCCULHS-UHFFFAOYSA-N
MW277.11 g/mol
LogP2.37
Rot. Bonds2

About 3-iodo-4-methoxy-N,N-dimethylaniline

3-iodo-4-methoxy-N,N-dimethylaniline (PubChem CID 131552436) has the molecular formula C9H12INO and a molecular weight of 277.11 g/mol. Its IUPAC name is 3-iodo-4-methoxy-N,N-dimethylaniline.

Molecular Properties

Compound Name3-iodo-4-methoxy-N,N-dimethylaniline
PubChem CID131552436
Molecular FormulaC9H12INO
Molecular Weight277.11 g/mol
Exact Mass277.00
IUPAC Name3-iodo-4-methoxy-N,N-dimethylaniline
SMILESCOc1ccc(N(C)C)cc1I
InChIInChI=1S/C9H12INO/c1-11(2)7-4-5-9(12-3)8(10)6-7/h4-6H,1-3H3
InChIKeyHJFRMPXVCCULHS-UHFFFAOYSA-N
XLogP2.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[4-(dimethylamino)phenoxy]-3-iodo-N,N-dimethylaniline
CID 71329975
4-methoxy-1-N,1-N-dimethylbenzene-1,3-diamine
CID 30029908
2-iodo-4-(3-iodo-4-methoxyphenyl)-1-methoxybenzene
CID 14778921
3-iodo-N,N,4-trimethylaniline
CID 68650106
5-(dimethylamino)-2-methoxybenzenediazonium
CID 57013987
4-(4-methoxyphenoxy)-N,N,3-trimethylaniline
CID 156755643
4-(2-methoxy-5-methylphenyl)-N,N-dimethylaniline
CID 20811410
2-iodo-4-[(3-iodo-4-methoxyphenyl)methyl]-1-methoxybenzene
CID 139881431
1,5-diiodo-4,8-dimethoxynaphthalene
CID 11236006
N,N,3,4-tetramethylaniline
CID 12595466
N-[4-(dimethylamino)-2-methoxyphenyl]formamide
CID 168653974
N-[[5-(dimethylamino)-2-methoxyphenyl]methyl]hydroxylamine
CID 117286391

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methoxy-N,N-dimethylaniline?
The IUPAC name of 3-iodo-4-methoxy-N,N-dimethylaniline (CID 131552436) is 3-iodo-4-methoxy-N,N-dimethylaniline.
What is the SMILES notation for 3-iodo-4-methoxy-N,N-dimethylaniline?
The canonical SMILES for 3-iodo-4-methoxy-N,N-dimethylaniline is COc1ccc(N(C)C)cc1I.
What is the InChIKey of 3-iodo-4-methoxy-N,N-dimethylaniline?
The InChIKey is HJFRMPXVCCULHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12INO/c1-11(2)7-4-5-9(12-3)8(10)6-7/h4-6H,1-3H3.
What are the key properties of 3-iodo-4-methoxy-N,N-dimethylaniline?
3-iodo-4-methoxy-N,N-dimethylaniline has a molecular weight of 277.11 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methoxy-N,N-dimethylaniline is sourced from PubChem (CID 131552436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).