(1S)-1-(3-iodo-4-methoxyphenyl)ethanamine

C9H12INO — CID 130647745

IUPAC(1S)-1-(3-iodo-4-methoxyphenyl)ethanamine
SMILESCOc1ccc([C@H](C)N)cc1I
InChIInChI=1S/C9H12INO/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-6H,11H2,1-2H3/t6-/m0/s1
InChIKeySGAVSHJDLLBFDY-LURJTMIESA-N
MW277.11 g/mol
LogP2.32
Rot. Bonds2

About (1S)-1-(3-iodo-4-methoxyphenyl)ethanamine

(1S)-1-(3-iodo-4-methoxyphenyl)ethanamine (PubChem CID 130647745) has the molecular formula C9H12INO and a molecular weight of 277.11 g/mol. Its IUPAC name is (1S)-1-(3-iodo-4-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-iodo-4-methoxyphenyl)ethanamine
PubChem CID130647745
Molecular FormulaC9H12INO
Molecular Weight277.11 g/mol
Exact Mass277.00
IUPAC Name(1S)-1-(3-iodo-4-methoxyphenyl)ethanamine
SMILESCOc1ccc([C@H](C)N)cc1I
InChIInChI=1S/C9H12INO/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-6H,11H2,1-2H3/t6-/m0/s1
InChIKeySGAVSHJDLLBFDY-LURJTMIESA-N
XLogP2.32
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 52.32
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

2-iodo-1-methoxy-4-propan-2-ylbenzene
CID 90221993
(1R)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7047663
5-[(1S)-1-aminoethyl]-2-methoxyphenol
CID 55253033
(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696
(1S)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7016603
(1S)-1-(3-methoxy-4-propan-2-yloxyphenyl)ethanamine
CID 30078360
4-[(1R)-1-aminoethyl]-2-methoxyphenol
CID 42282043
(1R)-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanamine
CID 131503753
1-[4-(difluoromethoxy)-3-methoxyphenyl]ethanamine
CID 16790112
1-[4-methoxy-3-(2-methoxy-5-methylphenyl)phenyl]ethanamine
CID 82541809
5-(1-aminoethyl)-2-methoxybenzaldehyde
CID 105438045
4-[(1S)-1-aminoethyl]-2-methoxyphenol;hydrochloride
CID 171222640

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-iodo-4-methoxyphenyl)ethanamine?
The IUPAC name of (1S)-1-(3-iodo-4-methoxyphenyl)ethanamine (CID 130647745) is (1S)-1-(3-iodo-4-methoxyphenyl)ethanamine.
What is the SMILES notation for (1S)-1-(3-iodo-4-methoxyphenyl)ethanamine?
The canonical SMILES for (1S)-1-(3-iodo-4-methoxyphenyl)ethanamine is COc1ccc([C@H](C)N)cc1I.
What is the InChIKey of (1S)-1-(3-iodo-4-methoxyphenyl)ethanamine?
The InChIKey is SGAVSHJDLLBFDY-LURJTMIESA-N. The full InChI is InChI=1S/C9H12INO/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-6H,11H2,1-2H3/t6-/m0/s1.
What are the key properties of (1S)-1-(3-iodo-4-methoxyphenyl)ethanamine?
(1S)-1-(3-iodo-4-methoxyphenyl)ethanamine has a molecular weight of 277.11 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-iodo-4-methoxyphenyl)ethanamine is sourced from PubChem (CID 130647745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).