1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol

C16H18N2O4 — CID 42614705

IUPAC1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccc(OCC(O)CNCc2ccccc2)cc1
InChIInChI=1S/C16H18N2O4/c19-15(11-17-10-13-4-2-1-3-5-13)12-22-16-8-6-14(7-9-16)18(20)21/h1-9,15,17,19H,10-12H2
InChIKeyJEZGVYQHDSVFFU-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.12
Rot. Bonds8

About 1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol

1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol (PubChem CID 42614705) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol
PubChem CID42614705
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccc(OCC(O)CNCc2ccccc2)cc1
InChIInChI=1S/C16H18N2O4/c19-15(11-17-10-13-4-2-1-3-5-13)12-22-16-8-6-14(7-9-16)18(20)21/h1-9,15,17,19H,10-12H2
InChIKeyJEZGVYQHDSVFFU-UHFFFAOYSA-N
XLogP2.12
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-(3,4-difluorophenoxy)-3-[(4-nitrophenyl)methylamino]propan-2-ol
CID 111104821
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
1-anilino-3-(4-nitrophenoxy)propan-2-ol
CID 2883975
(2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol
CID 42558482
1-(benzylamino)-3-(4-bromophenoxy)propan-2-ol
CID 10359618
(2S)-2-amino-N-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-phenylpropanamide
CID 22805898
(2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol
CID 129389592
1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 10405576
1-[(4-methylphenyl)methylamino]-3-phenoxypropan-2-ol
CID 54856606
(2R)-1-amino-3-(4-nitrophenoxy)propan-2-ol
CID 30078485
1-(benzylamino)-3-phenoxypropan-2-ol;ethane;methyl 2-methoxyacetate
CID 91403066
1-(4-nitrophenoxy)-3-[4-(3-phenylpropyl)piperazin-1-yl]propan-2-ol
CID 3856079

Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol (CID 42614705) is 1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol is O=[N+]([O-])c1ccc(OCC(O)CNCc2ccccc2)cc1.
What is the InChIKey of 1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol?
The InChIKey is JEZGVYQHDSVFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c19-15(11-17-10-13-4-2-1-3-5-13)12-22-16-8-6-14(7-9-16)18(20)21/h1-9,15,17,19H,10-12H2.
What are the key properties of 1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol?
1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol has a molecular weight of 302.33 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 42614705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).