4-iodo-N-[(1-methylpyrrol-2-yl)methyl]aniline

C12H13IN2 — CID 28876919

IUPAC4-iodo-N-[(1-methylpyrrol-2-yl)methyl]aniline
SMILESCn1cccc1CNc1ccc(I)cc1
InChIInChI=1S/C12H13IN2/c1-15-8-2-3-12(15)9-14-11-6-4-10(13)5-7-11/h2-8,14H,9H2,1H3
InChIKeyDPVTXZNIQDHGJP-UHFFFAOYSA-N
MW312.15 g/mol
LogP3.24
Rot. Bonds3

About 4-iodo-N-[(1-methylpyrrol-2-yl)methyl]aniline

4-iodo-N-[(1-methylpyrrol-2-yl)methyl]aniline (PubChem CID 28876919) has the molecular formula C12H13IN2 and a molecular weight of 312.15 g/mol. Its IUPAC name is 4-iodo-N-[(1-methylpyrrol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-iodo-N-[(1-methylpyrrol-2-yl)methyl]aniline
PubChem CID28876919
Molecular FormulaC12H13IN2
Molecular Weight312.15 g/mol
Exact Mass312.01
IUPAC Name4-iodo-N-[(1-methylpyrrol-2-yl)methyl]aniline
SMILESCn1cccc1CNc1ccc(I)cc1
InChIInChI=1S/C12H13IN2/c1-15-8-2-3-12(15)9-14-11-6-4-10(13)5-7-11/h2-8,14H,9H2,1H3
InChIKeyDPVTXZNIQDHGJP-UHFFFAOYSA-N
XLogP3.24
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-N-[(1-methylpyrrol-2-yl)methyl]aniline
CID 28877030
N-[(1-ethylpyrrol-2-yl)methyl]-4-iodoaniline
CID 66413470
1-methyl-3-[4-[(1-methylpyrrol-2-yl)methylamino]phenyl]urea
CID 62131330
4-(1H-imidazol-5-yl)-N-[(1-methylpyrrol-2-yl)methyl]aniline
CID 62132582
4-cyclopentyloxy-N-[(1-methylpyrrol-2-yl)methyl]aniline
CID 62132218
3-fluoro-N-[(1-methylpyrrol-2-yl)methyl]aniline
CID 28876782
2,2-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzodioxol-5-amine
CID 62128757
2,4,6-trimethyl-N-[(1-methylpyrrol-2-yl)methyl]aniline
CID 62132954
N-[2-fluoro-5-[(1-methylpyrrol-2-yl)methylamino]phenyl]acetamide
CID 55039179
1-methyl-2-[[3-(sulfamoylamino)anilino]methyl]pyrrole
CID 62133510
N-[(1-methylpyrrol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 62129273
N-methoxy-1-(1-methylpyrrol-2-yl)methanamine
CID 82706215

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[(1-methylpyrrol-2-yl)methyl]aniline?
The IUPAC name of 4-iodo-N-[(1-methylpyrrol-2-yl)methyl]aniline (CID 28876919) is 4-iodo-N-[(1-methylpyrrol-2-yl)methyl]aniline.
What is the SMILES notation for 4-iodo-N-[(1-methylpyrrol-2-yl)methyl]aniline?
The canonical SMILES for 4-iodo-N-[(1-methylpyrrol-2-yl)methyl]aniline is Cn1cccc1CNc1ccc(I)cc1.
What is the InChIKey of 4-iodo-N-[(1-methylpyrrol-2-yl)methyl]aniline?
The InChIKey is DPVTXZNIQDHGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2/c1-15-8-2-3-12(15)9-14-11-6-4-10(13)5-7-11/h2-8,14H,9H2,1H3.
What are the key properties of 4-iodo-N-[(1-methylpyrrol-2-yl)methyl]aniline?
4-iodo-N-[(1-methylpyrrol-2-yl)methyl]aniline has a molecular weight of 312.15 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[(1-methylpyrrol-2-yl)methyl]aniline is sourced from PubChem (CID 28876919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).