3-[cyclobutyl-[(3-methoxy-5-nitrophenyl)methyl]amino]propan-1-ol

C15H22N2O4 — CID 102848414

IUPAC3-[cyclobutyl-[(3-methoxy-5-nitrophenyl)methyl]amino]propan-1-ol
SMILESCOc1cc(CN(CCCO)C2CCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O4/c1-21-15-9-12(8-14(10-15)17(19)20)11-16(6-3-7-18)13-4-2-5-13/h8-10,13,18H,2-7,11H2,1H3
InChIKeyYSWQXYXWWXRSQZ-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.34
Rot. Bonds8

About 3-[cyclobutyl-[(3-methoxy-5-nitrophenyl)methyl]amino]propan-1-ol

3-[cyclobutyl-[(3-methoxy-5-nitrophenyl)methyl]amino]propan-1-ol (PubChem CID 102848414) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[cyclobutyl-[(3-methoxy-5-nitrophenyl)methyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[cyclobutyl-[(3-methoxy-5-nitrophenyl)methyl]amino]propan-1-ol
PubChem CID102848414
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-[cyclobutyl-[(3-methoxy-5-nitrophenyl)methyl]amino]propan-1-ol
SMILESCOc1cc(CN(CCCO)C2CCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O4/c1-21-15-9-12(8-14(10-15)17(19)20)11-16(6-3-7-18)13-4-2-5-13/h8-10,13,18H,2-7,11H2,1H3
InChIKeyYSWQXYXWWXRSQZ-UHFFFAOYSA-N
XLogP2.34
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
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

3-[(3-amino-5-methoxyphenyl)methyl-cyclobutylamino]propan-1-ol
CID 102860071
2-[cyclopentyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetonitrile
CID 81144858
3-[(3-methoxy-5-nitrophenyl)methyl-propan-2-ylamino]propan-1-ol
CID 81165975
2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol
CID 102676847
2-[(3-methoxy-5-nitrophenyl)methyl]cyclopentan-1-ol
CID 81165740
4-[(3-methoxy-5-nitrophenyl)methyl-methylamino]cyclohexan-1-one
CID 81144978
3-(3-methoxy-5-nitrophenoxy)propan-1-ol
CID 178030483
methyl 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetate
CID 81166044
3-[cyclobutyl-[2-(4-methoxyphenyl)ethyl]amino]propan-1-ol
CID 102848724
1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one
CID 81155288
1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone
CID 106796921
6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol
CID 107851695

Frequently Asked Questions

What is the IUPAC name of 3-[cyclobutyl-[(3-methoxy-5-nitrophenyl)methyl]amino]propan-1-ol?
The IUPAC name of 3-[cyclobutyl-[(3-methoxy-5-nitrophenyl)methyl]amino]propan-1-ol (CID 102848414) is 3-[cyclobutyl-[(3-methoxy-5-nitrophenyl)methyl]amino]propan-1-ol.
What is the SMILES notation for 3-[cyclobutyl-[(3-methoxy-5-nitrophenyl)methyl]amino]propan-1-ol?
The canonical SMILES for 3-[cyclobutyl-[(3-methoxy-5-nitrophenyl)methyl]amino]propan-1-ol is COc1cc(CN(CCCO)C2CCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[cyclobutyl-[(3-methoxy-5-nitrophenyl)methyl]amino]propan-1-ol?
The InChIKey is YSWQXYXWWXRSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-21-15-9-12(8-14(10-15)17(19)20)11-16(6-3-7-18)13-4-2-5-13/h8-10,13,18H,2-7,11H2,1H3.
What are the key properties of 3-[cyclobutyl-[(3-methoxy-5-nitrophenyl)methyl]amino]propan-1-ol?
3-[cyclobutyl-[(3-methoxy-5-nitrophenyl)methyl]amino]propan-1-ol has a molecular weight of 294.35 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclobutyl-[(3-methoxy-5-nitrophenyl)methyl]amino]propan-1-ol is sourced from PubChem (CID 102848414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).