(2S)-2-[(4-chloro-2-nitrophenyl)methylamino]-3-methylbutan-1-ol

C12H17ClN2O3 — CID 79249241

IUPAC(2S)-2-[(4-chloro-2-nitrophenyl)methylamino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O3/c1-8(2)11(7-16)14-6-9-3-4-10(13)5-12(9)15(17)18/h3-5,8,11,14,16H,6-7H2,1-2H3/t11-/m1/s1
InChIKeyZSENMPZQVUDSJH-LLVKDONJSA-N
MW272.73 g/mol
LogP2.35
Rot. Bonds6

About (2S)-2-[(4-chloro-2-nitrophenyl)methylamino]-3-methylbutan-1-ol

(2S)-2-[(4-chloro-2-nitrophenyl)methylamino]-3-methylbutan-1-ol (PubChem CID 79249241) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-2-nitrophenyl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(4-chloro-2-nitrophenyl)methylamino]-3-methylbutan-1-ol
PubChem CID79249241
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name(2S)-2-[(4-chloro-2-nitrophenyl)methylamino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O3/c1-8(2)11(7-16)14-6-9-3-4-10(13)5-12(9)15(17)18/h3-5,8,11,14,16H,6-7H2,1-2H3/t11-/m1/s1
InChIKeyZSENMPZQVUDSJH-LLVKDONJSA-N
XLogP2.35
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.35
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

N-[(4-chloro-2-nitrophenyl)methyl]-5-methylhexan-2-amine
CID 63926486
N-[(4-chloro-2-nitrophenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102905224
N-[(4-chloro-2-nitrophenyl)methyl]hexan-2-amine
CID 62198557
5-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentan-1-ol
CID 106160258
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347875
(1S)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347762
N-[(4-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine
CID 62102420
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-cyclohexylethanamine
CID 81384533
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 81364114
N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 62101267
2-[(4-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 62100924
3-[(4-bromo-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 106348727

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chloro-2-nitrophenyl)methylamino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[(4-chloro-2-nitrophenyl)methylamino]-3-methylbutan-1-ol (CID 79249241) is (2S)-2-[(4-chloro-2-nitrophenyl)methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[(4-chloro-2-nitrophenyl)methylamino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[(4-chloro-2-nitrophenyl)methylamino]-3-methylbutan-1-ol is CC(C)[C@@H](CO)NCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-[(4-chloro-2-nitrophenyl)methylamino]-3-methylbutan-1-ol?
The InChIKey is ZSENMPZQVUDSJH-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-8(2)11(7-16)14-6-9-3-4-10(13)5-12(9)15(17)18/h3-5,8,11,14,16H,6-7H2,1-2H3/t11-/m1/s1.
What are the key properties of (2S)-2-[(4-chloro-2-nitrophenyl)methylamino]-3-methylbutan-1-ol?
(2S)-2-[(4-chloro-2-nitrophenyl)methylamino]-3-methylbutan-1-ol has a molecular weight of 272.73 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chloro-2-nitrophenyl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 79249241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).