(3S)-3-amino-3-(2-iodo-5-methylphenyl)butan-1-ol

C11H16INO — CID 130664778

IUPAC(3S)-3-amino-3-(2-iodo-5-methylphenyl)butan-1-ol
SMILESCc1ccc(I)c([C@@](C)(N)CCO)c1
InChIInChI=1S/C11H16INO/c1-8-3-4-10(12)9(7-8)11(2,13)5-6-14/h3-4,7,14H,5-6,13H2,1-2H3/t11-/m0/s1
InChIKeyMFJNOPTWPSCYMG-NSHDSACASA-N
MW305.16 g/mol
LogP2.16
Rot. Bonds3

About (3S)-3-amino-3-(2-iodo-5-methylphenyl)butan-1-ol

(3S)-3-amino-3-(2-iodo-5-methylphenyl)butan-1-ol (PubChem CID 130664778) has the molecular formula C11H16INO and a molecular weight of 305.16 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-iodo-5-methylphenyl)butan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-iodo-5-methylphenyl)butan-1-ol
PubChem CID130664778
Molecular FormulaC11H16INO
Molecular Weight305.16 g/mol
Exact Mass305.03
IUPAC Name(3S)-3-amino-3-(2-iodo-5-methylphenyl)butan-1-ol
SMILESCc1ccc(I)c([C@@](C)(N)CCO)c1
InChIInChI=1S/C11H16INO/c1-8-3-4-10(12)9(7-8)11(2,13)5-6-14/h3-4,7,14H,5-6,13H2,1-2H3/t11-/m0/s1
InChIKeyMFJNOPTWPSCYMG-NSHDSACASA-N
XLogP2.16
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 52.16
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

(3S)-3-amino-3-(5-chloro-2-iodophenyl)butan-1-ol
CID 130625511
(3S)-3-amino-3-(2-chloro-4-methylphenyl)butan-1-ol
CID 130615118
2-tert-butyl-1-iodo-4-methylbenzene
CID 146355198
4-amino-4-(2,4-dimethylphenyl)pentan-1-ol
CID 116861683
(3R)-3-amino-3-(2-iodo-3-methylphenyl)butan-1-ol
CID 130642126
3-amino-3-(2-chloro-5-iodophenyl)butan-1-ol
CID 130001829
(3S)-3-amino-3-(3,5-dimethylphenyl)butan-1-ol
CID 131048662
3-amino-3-(4-bromo-3-iodophenyl)butan-1-ol
CID 130041409
4-[(2R)-2-amino-4-hydroxybutan-2-yl]benzene-1,3-diol
CID 130673719
2-[(2S)-2-amino-1-hydroxypropan-2-yl]-5-methylphenol
CID 130715029
3-amino-3-(3,4-dimethylphenyl)butan-1-ol
CID 65239742
2-(2,5-dimethylphenyl)dodecan-2-amine
CID 63411602

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-iodo-5-methylphenyl)butan-1-ol?
The IUPAC name of (3S)-3-amino-3-(2-iodo-5-methylphenyl)butan-1-ol (CID 130664778) is (3S)-3-amino-3-(2-iodo-5-methylphenyl)butan-1-ol.
What is the SMILES notation for (3S)-3-amino-3-(2-iodo-5-methylphenyl)butan-1-ol?
The canonical SMILES for (3S)-3-amino-3-(2-iodo-5-methylphenyl)butan-1-ol is Cc1ccc(I)c([C@@](C)(N)CCO)c1.
What is the InChIKey of (3S)-3-amino-3-(2-iodo-5-methylphenyl)butan-1-ol?
The InChIKey is MFJNOPTWPSCYMG-NSHDSACASA-N. The full InChI is InChI=1S/C11H16INO/c1-8-3-4-10(12)9(7-8)11(2,13)5-6-14/h3-4,7,14H,5-6,13H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2-iodo-5-methylphenyl)butan-1-ol?
(3S)-3-amino-3-(2-iodo-5-methylphenyl)butan-1-ol has a molecular weight of 305.16 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2-iodo-5-methylphenyl)butan-1-ol is sourced from PubChem (CID 130664778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).