(1R,2R)-2-(4-aminobutylamino)-1-(4-nitrophenyl)propane-1,3-diol

C13H21N3O4 — CID 66658329

IUPAC(1R,2R)-2-(4-aminobutylamino)-1-(4-nitrophenyl)propane-1,3-diol
SMILESNCCCCN[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H21N3O4/c14-7-1-2-8-15-12(9-17)13(18)10-3-5-11(6-4-10)16(19)20/h3-6,12-13,15,17-18H,1-2,7-9,14H2/t12-,13-/m1/s1
InChIKeyMWWLNJPKDKOGNV-CHWSQXEVSA-N
MW283.33 g/mol
LogP0.32
Rot. Bonds9

About (1R,2R)-2-(4-aminobutylamino)-1-(4-nitrophenyl)propane-1,3-diol

(1R,2R)-2-(4-aminobutylamino)-1-(4-nitrophenyl)propane-1,3-diol (PubChem CID 66658329) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is (1R,2R)-2-(4-aminobutylamino)-1-(4-nitrophenyl)propane-1,3-diol.

Molecular Properties

Compound Name(1R,2R)-2-(4-aminobutylamino)-1-(4-nitrophenyl)propane-1,3-diol
PubChem CID66658329
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name(1R,2R)-2-(4-aminobutylamino)-1-(4-nitrophenyl)propane-1,3-diol
SMILESNCCCCN[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H21N3O4/c14-7-1-2-8-15-12(9-17)13(18)10-3-5-11(6-4-10)16(19)20/h3-6,12-13,15,17-18H,1-2,7-9,14H2/t12-,13-/m1/s1
InChIKeyMWWLNJPKDKOGNV-CHWSQXEVSA-N
XLogP0.32
TPSA121.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
CID 159352873
2-[(2-fluorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 110880895
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide
CID 3022661
(1S,2R)-2-[(3,4-dichlorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 31085704
2-[(4-fluoro-3-methylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 111629856
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
2-[(2,3-dimethylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 111629857
2-[(3-methylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 110880905
4-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate
CID 7025313

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-(4-aminobutylamino)-1-(4-nitrophenyl)propane-1,3-diol?
The IUPAC name of (1R,2R)-2-(4-aminobutylamino)-1-(4-nitrophenyl)propane-1,3-diol (CID 66658329) is (1R,2R)-2-(4-aminobutylamino)-1-(4-nitrophenyl)propane-1,3-diol.
What is the SMILES notation for (1R,2R)-2-(4-aminobutylamino)-1-(4-nitrophenyl)propane-1,3-diol?
The canonical SMILES for (1R,2R)-2-(4-aminobutylamino)-1-(4-nitrophenyl)propane-1,3-diol is NCCCCN[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1R,2R)-2-(4-aminobutylamino)-1-(4-nitrophenyl)propane-1,3-diol?
The InChIKey is MWWLNJPKDKOGNV-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H21N3O4/c14-7-1-2-8-15-12(9-17)13(18)10-3-5-11(6-4-10)16(19)20/h3-6,12-13,15,17-18H,1-2,7-9,14H2/t12-,13-/m1/s1.
What are the key properties of (1R,2R)-2-(4-aminobutylamino)-1-(4-nitrophenyl)propane-1,3-diol?
(1R,2R)-2-(4-aminobutylamino)-1-(4-nitrophenyl)propane-1,3-diol has a molecular weight of 283.33 g/mol, XLogP of 0.32, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-(4-aminobutylamino)-1-(4-nitrophenyl)propane-1,3-diol is sourced from PubChem (CID 66658329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).