4-iodo-N-[2-(1-methylimidazol-2-yl)ethyl]aniline

C12H14IN3 — CID 114527511

IUPAC4-iodo-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
SMILESCn1ccnc1CCNc1ccc(I)cc1
InChIInChI=1S/C12H14IN3/c1-16-9-8-15-12(16)6-7-14-11-4-2-10(13)3-5-11/h2-5,8-9,14H,6-7H2,1H3
InChIKeyDZRFAZQYGNVTDN-UHFFFAOYSA-N
MW327.17 g/mol
LogP2.68
Rot. Bonds4

About 4-iodo-N-[2-(1-methylimidazol-2-yl)ethyl]aniline

4-iodo-N-[2-(1-methylimidazol-2-yl)ethyl]aniline (PubChem CID 114527511) has the molecular formula C12H14IN3 and a molecular weight of 327.17 g/mol. Its IUPAC name is 4-iodo-N-[2-(1-methylimidazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name4-iodo-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
PubChem CID114527511
Molecular FormulaC12H14IN3
Molecular Weight327.17 g/mol
Exact Mass327.02
IUPAC Name4-iodo-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
SMILESCn1ccnc1CCNc1ccc(I)cc1
InChIInChI=1S/C12H14IN3/c1-16-9-8-15-12(16)6-7-14-11-4-2-10(13)3-5-11/h2-5,8-9,14H,6-7H2,1H3
InChIKeyDZRFAZQYGNVTDN-UHFFFAOYSA-N
XLogP2.68
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527491
N-[2-(1-methylimidazol-2-yl)ethyl]-4-methylsulfanylaniline
CID 114527448
3,4-dichloro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527468
3,4-diethoxy-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527460
2,6-difluoro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527510
5-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]pyrimidin-2-amine
CID 79556038
2,6-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527594
2-bromo-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 107276228
[1-(4-iodophenyl)-3-(1-methylimidazol-2-yl)propyl]hydrazine
CID 105340426
2-amino-N-methyl-4-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide
CID 80642729
3,3,3-trifluoro-N-[2-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 64554814
5-bromo-N-[2-(1-methylimidazol-2-yl)ethyl]pyridin-2-amine
CID 61210542

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[2-(1-methylimidazol-2-yl)ethyl]aniline?
The IUPAC name of 4-iodo-N-[2-(1-methylimidazol-2-yl)ethyl]aniline (CID 114527511) is 4-iodo-N-[2-(1-methylimidazol-2-yl)ethyl]aniline.
What is the SMILES notation for 4-iodo-N-[2-(1-methylimidazol-2-yl)ethyl]aniline?
The canonical SMILES for 4-iodo-N-[2-(1-methylimidazol-2-yl)ethyl]aniline is Cn1ccnc1CCNc1ccc(I)cc1.
What is the InChIKey of 4-iodo-N-[2-(1-methylimidazol-2-yl)ethyl]aniline?
The InChIKey is DZRFAZQYGNVTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3/c1-16-9-8-15-12(16)6-7-14-11-4-2-10(13)3-5-11/h2-5,8-9,14H,6-7H2,1H3.
What are the key properties of 4-iodo-N-[2-(1-methylimidazol-2-yl)ethyl]aniline?
4-iodo-N-[2-(1-methylimidazol-2-yl)ethyl]aniline has a molecular weight of 327.17 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[2-(1-methylimidazol-2-yl)ethyl]aniline is sourced from PubChem (CID 114527511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).