(1R,2S)-1-amino-1-(4-iodo-3-methylphenyl)propan-2-ol

C10H14INO — CID 130691885

IUPAC(1R,2S)-1-amino-1-(4-iodo-3-methylphenyl)propan-2-ol
SMILESCc1cc([C@@H](N)[C@H](C)O)ccc1I
InChIInChI=1S/C10H14INO/c1-6-5-8(3-4-9(6)11)10(12)7(2)13/h3-5,7,10,13H,12H2,1-2H3/t7-,10-/m0/s1
InChIKeyBSYWQXHIMJBPFO-XVKPBYJWSA-N
MW291.13 g/mol
LogP1.98
Rot. Bonds2

About (1R,2S)-1-amino-1-(4-iodo-3-methylphenyl)propan-2-ol

(1R,2S)-1-amino-1-(4-iodo-3-methylphenyl)propan-2-ol (PubChem CID 130691885) has the molecular formula C10H14INO and a molecular weight of 291.13 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(4-iodo-3-methylphenyl)propan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(4-iodo-3-methylphenyl)propan-2-ol
PubChem CID130691885
Molecular FormulaC10H14INO
Molecular Weight291.13 g/mol
Exact Mass291.01
IUPAC Name(1R,2S)-1-amino-1-(4-iodo-3-methylphenyl)propan-2-ol
SMILESCc1cc([C@@H](N)[C@H](C)O)ccc1I
InChIInChI=1S/C10H14INO/c1-6-5-8(3-4-9(6)11)10(12)7(2)13/h3-5,7,10,13H,12H2,1-2H3/t7-,10-/m0/s1
InChIKeyBSYWQXHIMJBPFO-XVKPBYJWSA-N
XLogP1.98
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R)-1-amino-1-(4-iodo-3-methoxyphenyl)propan-2-ol
CID 130648193
(1R,2S)-1-amino-1-(4-methoxy-3-methylphenyl)propan-2-ol
CID 96622534
(2R)-2-amino-2-(4-iodo-3-methylphenyl)ethanol
CID 66515891
(1S)-1-(4-iodo-3-methylphenyl)propan-1-amine
CID 130664699
4-[(1R,2R)-1-amino-2-hydroxypropyl]benzene-1,2-diol
CID 131007796
4-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,2-diol
CID 55295292
5-(1-amino-2-hydroxypropyl)-2-bromophenol
CID 130041665
(1R,2S)-1-amino-1-(3,4-difluorophenyl)propan-2-ol
CID 55272052
(1S)-1-amino-1-(3,4-difluorophenyl)propan-2-ol
CID 131002091
(1R,2R)-1-amino-1-(3,4-difluorophenyl)propan-2-ol;hydrochloride
CID 69010360
4-[(1R)-1-amino-2-hydroxypropyl]phenol
CID 130840642
(1R,2R)-1-amino-1-(3,5-dimethylphenyl)propan-2-ol
CID 130921857

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(4-iodo-3-methylphenyl)propan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(4-iodo-3-methylphenyl)propan-2-ol (CID 130691885) is (1R,2S)-1-amino-1-(4-iodo-3-methylphenyl)propan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(4-iodo-3-methylphenyl)propan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(4-iodo-3-methylphenyl)propan-2-ol is Cc1cc([C@@H](N)[C@H](C)O)ccc1I.
What is the InChIKey of (1R,2S)-1-amino-1-(4-iodo-3-methylphenyl)propan-2-ol?
The InChIKey is BSYWQXHIMJBPFO-XVKPBYJWSA-N. The full InChI is InChI=1S/C10H14INO/c1-6-5-8(3-4-9(6)11)10(12)7(2)13/h3-5,7,10,13H,12H2,1-2H3/t7-,10-/m0/s1.
What are the key properties of (1R,2S)-1-amino-1-(4-iodo-3-methylphenyl)propan-2-ol?
(1R,2S)-1-amino-1-(4-iodo-3-methylphenyl)propan-2-ol has a molecular weight of 291.13 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(4-iodo-3-methylphenyl)propan-2-ol is sourced from PubChem (CID 130691885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).