2-[cyclobutyl-[[3-(methylamino)-4-nitrophenyl]methyl]amino]ethanol

C14H21N3O3 — CID 102870535

IUPAC2-[cyclobutyl-[[3-(methylamino)-4-nitrophenyl]methyl]amino]ethanol
SMILESCNc1cc(CN(CCO)C2CCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-15-13-9-11(5-6-14(13)17(19)20)10-16(7-8-18)12-3-2-4-12/h5-6,9,12,15,18H,2-4,7-8,10H2,1H3
InChIKeyDXZGICSPMSXTOL-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.98
Rot. Bonds7

About 2-[cyclobutyl-[[3-(methylamino)-4-nitrophenyl]methyl]amino]ethanol

2-[cyclobutyl-[[3-(methylamino)-4-nitrophenyl]methyl]amino]ethanol (PubChem CID 102870535) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[cyclobutyl-[[3-(methylamino)-4-nitrophenyl]methyl]amino]ethanol.

Molecular Properties

Compound Name2-[cyclobutyl-[[3-(methylamino)-4-nitrophenyl]methyl]amino]ethanol
PubChem CID102870535
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-[cyclobutyl-[[3-(methylamino)-4-nitrophenyl]methyl]amino]ethanol
SMILESCNc1cc(CN(CCO)C2CCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-15-13-9-11(5-6-14(13)17(19)20)10-16(7-8-18)12-3-2-4-12/h5-6,9,12,15,18H,2-4,7-8,10H2,1H3
InChIKeyDXZGICSPMSXTOL-UHFFFAOYSA-N
XLogP1.98
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.98
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

2-[(4-amino-3-nitrophenyl)methyl-cyclopentylamino]ethanol
CID 62208055
2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol
CID 102676847
2-[(5-chloro-2-nitrophenyl)methyl-cyclopentylamino]ethanol
CID 79580074
2-[cyclobutyl-[[2-(methylamino)-4-pyridinyl]methyl]amino]ethanol
CID 102870554
2-[(4-chloro-2-nitrophenyl)methyl-cyclobutylamino]ethanol
CID 102677159
2-[cyclopentyl-[(3,4-dimethylphenyl)methyl]amino]ethanol
CID 62015858
5-(2-cyclobutylethoxymethyl)-N-methyl-2-nitroaniline
CID 106205232
3-[[cyclobutyl(2-hydroxyethyl)amino]methyl]phenol
CID 102679360
2-[[4-(methylamino)-3-nitrophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107486247
4-[[cyclobutyl(2-hydroxyethyl)amino]methyl]phenol
CID 102809822
2-[cyclopropyl-[(2-methyl-3-nitrophenyl)methyl]amino]ethanol
CID 60774493
[3-methyl-1-[[3-(methylamino)-4-nitrophenyl]methyl]pyrrolidin-2-yl]methanol
CID 102789314

Frequently Asked Questions

What is the IUPAC name of 2-[cyclobutyl-[[3-(methylamino)-4-nitrophenyl]methyl]amino]ethanol?
The IUPAC name of 2-[cyclobutyl-[[3-(methylamino)-4-nitrophenyl]methyl]amino]ethanol (CID 102870535) is 2-[cyclobutyl-[[3-(methylamino)-4-nitrophenyl]methyl]amino]ethanol.
What is the SMILES notation for 2-[cyclobutyl-[[3-(methylamino)-4-nitrophenyl]methyl]amino]ethanol?
The canonical SMILES for 2-[cyclobutyl-[[3-(methylamino)-4-nitrophenyl]methyl]amino]ethanol is CNc1cc(CN(CCO)C2CCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[cyclobutyl-[[3-(methylamino)-4-nitrophenyl]methyl]amino]ethanol?
The InChIKey is DXZGICSPMSXTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-15-13-9-11(5-6-14(13)17(19)20)10-16(7-8-18)12-3-2-4-12/h5-6,9,12,15,18H,2-4,7-8,10H2,1H3.
What are the key properties of 2-[cyclobutyl-[[3-(methylamino)-4-nitrophenyl]methyl]amino]ethanol?
2-[cyclobutyl-[[3-(methylamino)-4-nitrophenyl]methyl]amino]ethanol has a molecular weight of 279.34 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclobutyl-[[3-(methylamino)-4-nitrophenyl]methyl]amino]ethanol is sourced from PubChem (CID 102870535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).