(1S)-1-(4-iodo-3-methoxyphenyl)ethane-1,2-diamine

C9H13IN2O — CID 130741212

IUPAC(1S)-1-(4-iodo-3-methoxyphenyl)ethane-1,2-diamine
SMILESCOc1cc([C@H](N)CN)ccc1I
InChIInChI=1S/C9H13IN2O/c1-13-9-4-6(8(12)5-11)2-3-7(9)10/h2-4,8H,5,11-12H2,1H3/t8-/m1/s1
InChIKeyCXUUKGFCKNXHBJ-MRVPVSSYSA-N
MW292.12 g/mol
LogP1.26
Rot. Bonds3

About (1S)-1-(4-iodo-3-methoxyphenyl)ethane-1,2-diamine

(1S)-1-(4-iodo-3-methoxyphenyl)ethane-1,2-diamine (PubChem CID 130741212) has the molecular formula C9H13IN2O and a molecular weight of 292.12 g/mol. Its IUPAC name is (1S)-1-(4-iodo-3-methoxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-(4-iodo-3-methoxyphenyl)ethane-1,2-diamine
PubChem CID130741212
Molecular FormulaC9H13IN2O
Molecular Weight292.12 g/mol
Exact Mass292.01
IUPAC Name(1S)-1-(4-iodo-3-methoxyphenyl)ethane-1,2-diamine
SMILESCOc1cc([C@H](N)CN)ccc1I
InChIInChI=1S/C9H13IN2O/c1-13-9-4-6(8(12)5-11)2-3-7(9)10/h2-4,8H,5,11-12H2,1H3/t8-/m1/s1
InChIKeyCXUUKGFCKNXHBJ-MRVPVSSYSA-N
XLogP1.26
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-3-(4-iodo-3-methoxyphenyl)propanenitrile
CID 131145897
4-[(1R)-1,2-diaminoethyl]-2-methoxyphenol;hydrochloride
CID 171222633
(1S)-1-(4-methoxy-3-methylphenyl)ethane-1,2-diamine
CID 55278362
4-[(1R)-1,2-diaminoethyl]-2-iodo-6-methoxyphenol
CID 131213942
(1S)-1-(3-ethoxy-4-methoxyphenyl)ethane-1,2-diamine
CID 66516767
(1S)-1-(3-ethoxy-4-methoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171210799
(1S,2R)-1-amino-1-(4-iodo-3-methoxyphenyl)propan-2-ol
CID 130648193
(1S)-1-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171199595
1,3-bis(3,4-dimethoxyphenyl)propane-1,3-diamine
CID 14816116
(1S)-1-(3,4-dimethoxyphenyl)-3-fluoropropan-1-amine
CID 171218870
1-(3,4-dimethoxyphenyl)propan-1-amine;hydrochloride
CID 22669212
(1R)-1-(4-fluoro-3-methoxyphenyl)propane-1,3-diamine
CID 171205851

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-iodo-3-methoxyphenyl)ethane-1,2-diamine?
The IUPAC name of (1S)-1-(4-iodo-3-methoxyphenyl)ethane-1,2-diamine (CID 130741212) is (1S)-1-(4-iodo-3-methoxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-(4-iodo-3-methoxyphenyl)ethane-1,2-diamine?
The canonical SMILES for (1S)-1-(4-iodo-3-methoxyphenyl)ethane-1,2-diamine is COc1cc([C@H](N)CN)ccc1I.
What is the InChIKey of (1S)-1-(4-iodo-3-methoxyphenyl)ethane-1,2-diamine?
The InChIKey is CXUUKGFCKNXHBJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H13IN2O/c1-13-9-4-6(8(12)5-11)2-3-7(9)10/h2-4,8H,5,11-12H2,1H3/t8-/m1/s1.
What are the key properties of (1S)-1-(4-iodo-3-methoxyphenyl)ethane-1,2-diamine?
(1S)-1-(4-iodo-3-methoxyphenyl)ethane-1,2-diamine has a molecular weight of 292.12 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-iodo-3-methoxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 130741212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).