(4S)-4-amino-4-(4-bromo-3-nitrophenyl)butan-1-ol

C10H13BrN2O3 — CID 171225842

IUPAC(4S)-4-amino-4-(4-bromo-3-nitrophenyl)butan-1-ol
SMILESN[C@@H](CCCO)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13BrN2O3/c11-8-4-3-7(6-10(8)13(15)16)9(12)2-1-5-14/h3-4,6,9,14H,1-2,5,12H2/t9-/m0/s1
InChIKeyJYCIMHACSSEONH-VIFPVBQESA-N
MW289.13 g/mol
LogP2.13
Rot. Bonds5

About (4S)-4-amino-4-(4-bromo-3-nitrophenyl)butan-1-ol

(4S)-4-amino-4-(4-bromo-3-nitrophenyl)butan-1-ol (PubChem CID 171225842) has the molecular formula C10H13BrN2O3 and a molecular weight of 289.13 g/mol. Its IUPAC name is (4S)-4-amino-4-(4-bromo-3-nitrophenyl)butan-1-ol.

Molecular Properties

Compound Name(4S)-4-amino-4-(4-bromo-3-nitrophenyl)butan-1-ol
PubChem CID171225842
Molecular FormulaC10H13BrN2O3
Molecular Weight289.13 g/mol
Exact Mass288.01
IUPAC Name(4S)-4-amino-4-(4-bromo-3-nitrophenyl)butan-1-ol
SMILESN[C@@H](CCCO)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13BrN2O3/c11-8-4-3-7(6-10(8)13(15)16)9(12)2-1-5-14/h3-4,6,9,14H,1-2,5,12H2/t9-/m0/s1
InChIKeyJYCIMHACSSEONH-VIFPVBQESA-N
XLogP2.13
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(4-bromo-3-nitrophenyl)propane-1,3-diamine;hydrochloride
CID 171206218
(1R)-1-(4-bromo-3-nitrophenyl)pentan-1-amine;hydrochloride
CID 171206231
(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol
CID 171268511
1-(4-bromo-3-nitrophenyl)ethanol
CID 25170823
(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171268512
2-amino-2-(4-bromo-3-nitrophenyl)acetonitrile
CID 130060051
(1R)-1-(4-bromo-3-nitrophenyl)-2-iodoethanol
CID 139986191
4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride
CID 171199926
(1R)-1-(4-fluoro-3-nitrophenyl)butane-1,4-diamine
CID 171206979
3-amino-3-(3-nitro-4-pyrrolidin-1-ylphenyl)propan-1-ol
CID 170874629
(4R)-4-amino-4-(3-bromo-4-chlorophenyl)butan-1-ol;hydrochloride
CID 171203024
(R)-(4-bromo-3-nitrophenyl)-cyclopropylmethanamine;hydrochloride
CID 171206245

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-4-(4-bromo-3-nitrophenyl)butan-1-ol?
The IUPAC name of (4S)-4-amino-4-(4-bromo-3-nitrophenyl)butan-1-ol (CID 171225842) is (4S)-4-amino-4-(4-bromo-3-nitrophenyl)butan-1-ol.
What is the SMILES notation for (4S)-4-amino-4-(4-bromo-3-nitrophenyl)butan-1-ol?
The canonical SMILES for (4S)-4-amino-4-(4-bromo-3-nitrophenyl)butan-1-ol is N[C@@H](CCCO)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of (4S)-4-amino-4-(4-bromo-3-nitrophenyl)butan-1-ol?
The InChIKey is JYCIMHACSSEONH-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13BrN2O3/c11-8-4-3-7(6-10(8)13(15)16)9(12)2-1-5-14/h3-4,6,9,14H,1-2,5,12H2/t9-/m0/s1.
What are the key properties of (4S)-4-amino-4-(4-bromo-3-nitrophenyl)butan-1-ol?
(4S)-4-amino-4-(4-bromo-3-nitrophenyl)butan-1-ol has a molecular weight of 289.13 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-4-(4-bromo-3-nitrophenyl)butan-1-ol is sourced from PubChem (CID 171225842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).