4-iodo-6,7-dimethoxy-1,4-dihydronaphthalen-1-amine

C12H14INO2 — CID 173049357

IUPAC4-iodo-6,7-dimethoxy-1,4-dihydronaphthalen-1-amine
SMILESCOc1cc2c(cc1OC)C(I)C=CC2N
InChIInChI=1S/C12H14INO2/c1-15-11-5-7-8(6-12(11)16-2)10(14)4-3-9(7)13/h3-6,9-10H,14H2,1-2H3
InChIKeyIQESCEKNKQAHLD-UHFFFAOYSA-N
MW331.15 g/mol
LogP2.75
Rot. Bonds2

About 4-iodo-6,7-dimethoxy-1,4-dihydronaphthalen-1-amine

4-iodo-6,7-dimethoxy-1,4-dihydronaphthalen-1-amine (PubChem CID 173049357) has the molecular formula C12H14INO2 and a molecular weight of 331.15 g/mol. Its IUPAC name is 4-iodo-6,7-dimethoxy-1,4-dihydronaphthalen-1-amine.

Molecular Properties

Compound Name4-iodo-6,7-dimethoxy-1,4-dihydronaphthalen-1-amine
PubChem CID173049357
Molecular FormulaC12H14INO2
Molecular Weight331.15 g/mol
Exact Mass331.01
IUPAC Name4-iodo-6,7-dimethoxy-1,4-dihydronaphthalen-1-amine
SMILESCOc1cc2c(cc1OC)C(I)C=CC2N
InChIInChI=1S/C12H14INO2/c1-15-11-5-7-8(6-12(11)16-2)10(14)4-3-9(7)13/h3-6,9-10H,14H2,1-2H3
InChIKeyIQESCEKNKQAHLD-UHFFFAOYSA-N
XLogP2.75
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.15
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,8S)-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
CID 98141678
6-(2,4,5-trimethoxyphenyl)-1,5-diazabicyclo[3.1.0]hexane
CID 20867435
6,7-dimethoxyspiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-amine
CID 82277958
6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-amine
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5,6-dimethoxy-2,3-dihydro-1-benzofuran-3-amine
CID 55269219
(12R,16R)-25,26,31,32-tetramethoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),4(13),6,10,17,21,23,25,27,29,31,33-dodecaene-3,8,9,14,19,20-hexone
CID 135026076
(1Z,3R,4S,5Z)-3,4-bis(2,4,5-trimethoxyphenyl)cycloocta-1,5-diene
CID 163190385
(2R,3S)-3-amino-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol
CID 13162191
(2S)-2-(4,5-dimethoxy-2-methylphenyl)aziridine
CID 55263982
5,6-dimethoxy-2,3-dihydro-1H-indene-1,2-diol
CID 71395890
6,7-dimethoxy-1,4-dihydroquinazolin-4-amine
CID 168927263
2-(2-bromo-4,5-dimethoxyphenyl)oxan-3-amine
CID 79365326

Frequently Asked Questions

What is the IUPAC name of 4-iodo-6,7-dimethoxy-1,4-dihydronaphthalen-1-amine?
The IUPAC name of 4-iodo-6,7-dimethoxy-1,4-dihydronaphthalen-1-amine (CID 173049357) is 4-iodo-6,7-dimethoxy-1,4-dihydronaphthalen-1-amine.
What is the SMILES notation for 4-iodo-6,7-dimethoxy-1,4-dihydronaphthalen-1-amine?
The canonical SMILES for 4-iodo-6,7-dimethoxy-1,4-dihydronaphthalen-1-amine is COc1cc2c(cc1OC)C(I)C=CC2N.
What is the InChIKey of 4-iodo-6,7-dimethoxy-1,4-dihydronaphthalen-1-amine?
The InChIKey is IQESCEKNKQAHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO2/c1-15-11-5-7-8(6-12(11)16-2)10(14)4-3-9(7)13/h3-6,9-10H,14H2,1-2H3.
What are the key properties of 4-iodo-6,7-dimethoxy-1,4-dihydronaphthalen-1-amine?
4-iodo-6,7-dimethoxy-1,4-dihydronaphthalen-1-amine has a molecular weight of 331.15 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-6,7-dimethoxy-1,4-dihydronaphthalen-1-amine is sourced from PubChem (CID 173049357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).