1-(cyclopropylamino)-3-(4-methoxy-3-nitrophenoxy)propan-2-ol

C13H18N2O5 — CID 103201565

IUPAC1-(cyclopropylamino)-3-(4-methoxy-3-nitrophenoxy)propan-2-ol
SMILESCOc1ccc(OCC(O)CNC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-19-13-5-4-11(6-12(13)15(17)18)20-8-10(16)7-14-9-2-3-9/h4-6,9-10,14,16H,2-3,7-8H2,1H3
InChIKeyKKZUGPAXGUMULD-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.10
Rot. Bonds8

About 1-(cyclopropylamino)-3-(4-methoxy-3-nitrophenoxy)propan-2-ol

1-(cyclopropylamino)-3-(4-methoxy-3-nitrophenoxy)propan-2-ol (PubChem CID 103201565) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-(cyclopropylamino)-3-(4-methoxy-3-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(cyclopropylamino)-3-(4-methoxy-3-nitrophenoxy)propan-2-ol
PubChem CID103201565
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name1-(cyclopropylamino)-3-(4-methoxy-3-nitrophenoxy)propan-2-ol
SMILESCOc1ccc(OCC(O)CNC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-19-13-5-4-11(6-12(13)15(17)18)20-8-10(16)7-14-9-2-3-9/h4-6,9-10,14,16H,2-3,7-8H2,1H3
InChIKeyKKZUGPAXGUMULD-UHFFFAOYSA-N
XLogP1.10
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-chloro-4-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol
CID 62112261
2-(cyclopropylamino)-3-(4-methoxy-3-nitrophenoxy)propanamide
CID 103202199
(2R)-1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 1266890
1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride
CID 2969198
1-(cyclopentylamino)-3-(3,4-dimethylphenoxy)propan-2-ol
CID 2967956
2-amino-3-(4-methoxy-3-nitrophenoxy)propanamide
CID 103201521
1-(cyclopentylamino)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
CID 110181265
(2R)-1-(cyclopentylamino)-3-[4-[(2R)-3-(cyclopentylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 7454139
1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol
CID 107716500
1-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-(cyclopropylamino)propan-2-ol
CID 102714373
4-[(4-methoxy-3-nitrophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509874
1-(cyclopropylamino)-3-(2,5-dibromo-4-methoxyphenoxy)propan-2-ol
CID 79415250

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylamino)-3-(4-methoxy-3-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-(cyclopropylamino)-3-(4-methoxy-3-nitrophenoxy)propan-2-ol (CID 103201565) is 1-(cyclopropylamino)-3-(4-methoxy-3-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-(cyclopropylamino)-3-(4-methoxy-3-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-(cyclopropylamino)-3-(4-methoxy-3-nitrophenoxy)propan-2-ol is COc1ccc(OCC(O)CNC2CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(cyclopropylamino)-3-(4-methoxy-3-nitrophenoxy)propan-2-ol?
The InChIKey is KKZUGPAXGUMULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-19-13-5-4-11(6-12(13)15(17)18)20-8-10(16)7-14-9-2-3-9/h4-6,9-10,14,16H,2-3,7-8H2,1H3.
What are the key properties of 1-(cyclopropylamino)-3-(4-methoxy-3-nitrophenoxy)propan-2-ol?
1-(cyclopropylamino)-3-(4-methoxy-3-nitrophenoxy)propan-2-ol has a molecular weight of 282.30 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylamino)-3-(4-methoxy-3-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 103201565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).