(2S,4R)-4-methyl-5-[[(1R)-1-(4-nitrophenyl)ethyl]amino]pentan-2-ol

C14H22N2O3 — CID 129378741

IUPAC(2S,4R)-4-methyl-5-[[(1R)-1-(4-nitrophenyl)ethyl]amino]pentan-2-ol
SMILESC[C@@H](CN[C@H](C)c1ccc([N+](=O)[O-])cc1)C[C@H](C)O
InChIInChI=1S/C14H22N2O3/c1-10(8-11(2)17)9-15-12(3)13-4-6-14(7-5-13)16(18)19/h4-7,10-12,15,17H,8-9H2,1-3H3/t10-,11+,12-/m1/s1
InChIKeyMMZWQIOOQUNONH-GRYCIOLGSA-N
MW266.34 g/mol
LogP2.65
Rot. Bonds7

About (2S,4R)-4-methyl-5-[[(1R)-1-(4-nitrophenyl)ethyl]amino]pentan-2-ol

(2S,4R)-4-methyl-5-[[(1R)-1-(4-nitrophenyl)ethyl]amino]pentan-2-ol (PubChem CID 129378741) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is (2S,4R)-4-methyl-5-[[(1R)-1-(4-nitrophenyl)ethyl]amino]pentan-2-ol.

Molecular Properties

Compound Name(2S,4R)-4-methyl-5-[[(1R)-1-(4-nitrophenyl)ethyl]amino]pentan-2-ol
PubChem CID129378741
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name(2S,4R)-4-methyl-5-[[(1R)-1-(4-nitrophenyl)ethyl]amino]pentan-2-ol
SMILESC[C@@H](CN[C@H](C)c1ccc([N+](=O)[O-])cc1)C[C@H](C)O
InChIInChI=1S/C14H22N2O3/c1-10(8-11(2)17)9-15-12(3)13-4-6-14(7-5-13)16(18)19/h4-7,10-12,15,17H,8-9H2,1-3H3/t10-,11+,12-/m1/s1
InChIKeyMMZWQIOOQUNONH-GRYCIOLGSA-N
XLogP2.65
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.65
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

2-hydroxy-3-[1-(4-nitrophenyl)ethylamino]propanamide
CID 114153568
3-ethyl-1-[1-(4-nitrophenyl)ethylamino]pentan-2-ol
CID 103783080
2-ethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
CID 115718046
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607
2-N,2-N,3-trimethyl-1-N-[1-(4-nitrophenyl)ethyl]butane-1,2-diamine
CID 43297383
(1R)-1-(3-chlorophenyl)-2-[1-(4-nitrophenyl)ethylamino]ethanol
CID 175021813
N-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine
CID 43297240
2-bromo-N-[1-(4-nitrophenyl)ethyl]prop-2-en-1-amine
CID 115717297
(2R)-1-(4-nitroanilino)propan-2-ol
CID 7601843
N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide
CID 43297387
3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
CID 113260560
4-methyl-N-[1-(4-nitrophenyl)ethyl]pentan-1-amine
CID 54914062

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-methyl-5-[[(1R)-1-(4-nitrophenyl)ethyl]amino]pentan-2-ol?
The IUPAC name of (2S,4R)-4-methyl-5-[[(1R)-1-(4-nitrophenyl)ethyl]amino]pentan-2-ol (CID 129378741) is (2S,4R)-4-methyl-5-[[(1R)-1-(4-nitrophenyl)ethyl]amino]pentan-2-ol.
What is the SMILES notation for (2S,4R)-4-methyl-5-[[(1R)-1-(4-nitrophenyl)ethyl]amino]pentan-2-ol?
The canonical SMILES for (2S,4R)-4-methyl-5-[[(1R)-1-(4-nitrophenyl)ethyl]amino]pentan-2-ol is C[C@@H](CN[C@H](C)c1ccc([N+](=O)[O-])cc1)C[C@H](C)O.
What is the InChIKey of (2S,4R)-4-methyl-5-[[(1R)-1-(4-nitrophenyl)ethyl]amino]pentan-2-ol?
The InChIKey is MMZWQIOOQUNONH-GRYCIOLGSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-10(8-11(2)17)9-15-12(3)13-4-6-14(7-5-13)16(18)19/h4-7,10-12,15,17H,8-9H2,1-3H3/t10-,11+,12-/m1/s1.
What are the key properties of (2S,4R)-4-methyl-5-[[(1R)-1-(4-nitrophenyl)ethyl]amino]pentan-2-ol?
(2S,4R)-4-methyl-5-[[(1R)-1-(4-nitrophenyl)ethyl]amino]pentan-2-ol has a molecular weight of 266.34 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-methyl-5-[[(1R)-1-(4-nitrophenyl)ethyl]amino]pentan-2-ol is sourced from PubChem (CID 129378741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).