(3S)-3-azido-1-bromo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-ol

C14H20BrN3O2 — CID 139251923

IUPAC(3S)-3-azido-1-bromo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-ol
SMILESCC(C)(C)Oc1ccc(C[C@H](N=[N+]=[N-])C(O)CBr)cc1
InChIInChI=1S/C14H20BrN3O2/c1-14(2,3)20-11-6-4-10(5-7-11)8-12(17-18-16)13(19)9-15/h4-7,12-13,19H,8-9H2,1-3H3/t12-,13?/m0/s1
InChIKeyXMYHAEBMRAHIQX-UEWDXFNNSA-N
MW342.24 g/mol
LogP3.84
Rot. Bonds6

About (3S)-3-azido-1-bromo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-ol

(3S)-3-azido-1-bromo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-ol (PubChem CID 139251923) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is (3S)-3-azido-1-bromo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-ol.

Molecular Properties

Compound Name(3S)-3-azido-1-bromo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-ol
PubChem CID139251923
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name(3S)-3-azido-1-bromo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-ol
SMILESCC(C)(C)Oc1ccc(C[C@H](N=[N+]=[N-])C(O)CBr)cc1
InChIInChI=1S/C14H20BrN3O2/c1-14(2,3)20-11-6-4-10(5-7-11)8-12(17-18-16)13(19)9-15/h4-7,12-13,19H,8-9H2,1-3H3/t12-,13?/m0/s1
InChIKeyXMYHAEBMRAHIQX-UEWDXFNNSA-N
XLogP3.84
TPSA78.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-azido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 66519979
ethane;1-ethyl-4-[(2-methylpropan-2-yl)oxy]benzene
CID 157281363
2-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-ol
CID 15136722
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-amine;hydrochloride
CID 170889301
(1S,2R)-1-amino-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-ol
CID 171271183
(3S,4R)-2-azido-5-(4-methylphenyl)pentane-1,3,4-triol
CID 134389500
1-[(2-methylpropan-2-yl)oxy]-4-propylbenzene
CID 19097569
(1S,2S)-2-azido-1-(2,4-dimethoxyphenyl)-3-phenylpropan-1-ol
CID 102134629
1-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]benzene
CID 535218
methyl 2-azido-3-(4-methoxyphenyl)propanoate
CID 10444067
2-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-ol
CID 22486849
1-[2-(bromomethyl)butyl]-4-(trifluoromethoxy)benzene
CID 66042252

Frequently Asked Questions

What is the IUPAC name of (3S)-3-azido-1-bromo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-ol?
The IUPAC name of (3S)-3-azido-1-bromo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-ol (CID 139251923) is (3S)-3-azido-1-bromo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-ol.
What is the SMILES notation for (3S)-3-azido-1-bromo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-ol?
The canonical SMILES for (3S)-3-azido-1-bromo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-ol is CC(C)(C)Oc1ccc(C[C@H](N=[N+]=[N-])C(O)CBr)cc1.
What is the InChIKey of (3S)-3-azido-1-bromo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-ol?
The InChIKey is XMYHAEBMRAHIQX-UEWDXFNNSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-14(2,3)20-11-6-4-10(5-7-11)8-12(17-18-16)13(19)9-15/h4-7,12-13,19H,8-9H2,1-3H3/t12-,13?/m0/s1.
What are the key properties of (3S)-3-azido-1-bromo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-ol?
(3S)-3-azido-1-bromo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-ol has a molecular weight of 342.24 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-azido-1-bromo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-ol is sourced from PubChem (CID 139251923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).