3-iodo-N,N,4-trimethylaniline

C9H12IN — CID 68650106

IUPAC3-iodo-N,N,4-trimethylaniline
SMILESCc1ccc(N(C)C)cc1I
InChIInChI=1S/C9H12IN/c1-7-4-5-8(11(2)3)6-9(7)10/h4-6H,1-3H3
InChIKeyPQXCTCPXPUVRAN-UHFFFAOYSA-N
MW261.11 g/mol
LogP2.67
Rot. Bonds1

About 3-iodo-N,N,4-trimethylaniline

3-iodo-N,N,4-trimethylaniline (PubChem CID 68650106) has the molecular formula C9H12IN and a molecular weight of 261.11 g/mol. Its IUPAC name is 3-iodo-N,N,4-trimethylaniline.

Molecular Properties

Compound Name3-iodo-N,N,4-trimethylaniline
PubChem CID68650106
Molecular FormulaC9H12IN
Molecular Weight261.11 g/mol
Exact Mass261.00
IUPAC Name3-iodo-N,N,4-trimethylaniline
SMILESCc1ccc(N(C)C)cc1I
InChIInChI=1S/C9H12IN/c1-7-4-5-8(11(2)3)6-9(7)10/h4-6H,1-3H3
InChIKeyPQXCTCPXPUVRAN-UHFFFAOYSA-N
XLogP2.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N,3,4-tetramethylaniline
CID 12595466
4-[(3-iodo-4-methylphenyl)iminomethyl]-N,N-dimethylaniline
CID 1381576
3-chloro-N,N,4-trimethylaniline
CID 12637287
3-iodo-4-methoxy-N,N-dimethylaniline
CID 131552436
[5-(dimethylamino)-2-methylphenyl]boronic acid
CID 23005372
4-[4-(dimethylamino)phenoxy]-3-iodo-N,N-dimethylaniline
CID 71329975
1-[5-(dimethylamino)-2-methylphenyl]ethanone
CID 54505937
5-(dimethylamino)-2-iodobenzonitrile
CID 102420664
3-iodo-4-(5-iodopyrazol-1-yl)-N,N-dimethylaniline
CID 53309906
4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one
CID 1016696
4-(chloromethyl)-N,N,3-trimethylaniline
CID 62130656
3-[5-(dimethylamino)-2-methylphenyl]prop-2-enal
CID 174475918

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N,N,4-trimethylaniline?
The IUPAC name of 3-iodo-N,N,4-trimethylaniline (CID 68650106) is 3-iodo-N,N,4-trimethylaniline.
What is the SMILES notation for 3-iodo-N,N,4-trimethylaniline?
The canonical SMILES for 3-iodo-N,N,4-trimethylaniline is Cc1ccc(N(C)C)cc1I.
What is the InChIKey of 3-iodo-N,N,4-trimethylaniline?
The InChIKey is PQXCTCPXPUVRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN/c1-7-4-5-8(11(2)3)6-9(7)10/h4-6H,1-3H3.
What are the key properties of 3-iodo-N,N,4-trimethylaniline?
3-iodo-N,N,4-trimethylaniline has a molecular weight of 261.11 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N,N,4-trimethylaniline is sourced from PubChem (CID 68650106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).