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

C14H21N3O3 — CID 62208055

IUPAC2-[(4-amino-3-nitrophenyl)methyl-cyclopentylamino]ethanol
SMILESNc1ccc(CN(CCO)C2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c15-13-6-5-11(9-14(13)17(19)20)10-16(7-8-18)12-3-1-2-4-12/h5-6,9,12,18H,1-4,7-8,10,15H2
InChIKeyIRXFKQFAMFCSKD-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.91
Rot. Bonds6

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

2-[(4-amino-3-nitrophenyl)methyl-cyclopentylamino]ethanol (PubChem CID 62208055) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[(4-amino-3-nitrophenyl)methyl-cyclopentylamino]ethanol.

Molecular Properties

Compound Name2-[(4-amino-3-nitrophenyl)methyl-cyclopentylamino]ethanol
PubChem CID62208055
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-[(4-amino-3-nitrophenyl)methyl-cyclopentylamino]ethanol
SMILESNc1ccc(CN(CCO)C2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c15-13-6-5-11(9-14(13)17(19)20)10-16(7-8-18)12-3-1-2-4-12/h5-6,9,12,18H,1-4,7-8,10,15H2
InChIKeyIRXFKQFAMFCSKD-UHFFFAOYSA-N
XLogP1.91
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol
CID 102676847
2-[cyclobutyl-[[3-(methylamino)-4-nitrophenyl]methyl]amino]ethanol
CID 102870535
2-[(5-chloro-2-nitrophenyl)methyl-cyclopentylamino]ethanol
CID 79580074
2-[(4-chloro-2-nitrophenyl)methyl-cyclobutylamino]ethanol
CID 102677159
2-(3-amino-N-cyclopentyl-4-nitroanilino)ethanol
CID 106751554
2-[cyclopentyl-[(3,4-dimethylphenyl)methyl]amino]ethanol
CID 62015858
2-[(2-bromo-4-nitrophenyl)methyl-cyclopentylamino]ethanol
CID 62013900
2-[[4-(aminomethyl)phenyl]methyl-cyclohexylamino]ethanol
CID 54993281
2-[cyclohexyl-[2-(2-nitrophenyl)ethyl]amino]ethanol
CID 63062306
2-[[3-(aminomethyl)-4-fluorophenyl]methyl-cyclopentylamino]ethanol
CID 107878292
3-[[cyclopentyl(2-hydroxyethyl)amino]methyl]benzamide
CID 62016224
4-[[cyclobutyl(2-hydroxyethyl)amino]methyl]phenol
CID 102809822

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-nitrophenyl)methyl-cyclopentylamino]ethanol?
The IUPAC name of 2-[(4-amino-3-nitrophenyl)methyl-cyclopentylamino]ethanol (CID 62208055) is 2-[(4-amino-3-nitrophenyl)methyl-cyclopentylamino]ethanol.
What is the SMILES notation for 2-[(4-amino-3-nitrophenyl)methyl-cyclopentylamino]ethanol?
The canonical SMILES for 2-[(4-amino-3-nitrophenyl)methyl-cyclopentylamino]ethanol is Nc1ccc(CN(CCO)C2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-amino-3-nitrophenyl)methyl-cyclopentylamino]ethanol?
The InChIKey is IRXFKQFAMFCSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c15-13-6-5-11(9-14(13)17(19)20)10-16(7-8-18)12-3-1-2-4-12/h5-6,9,12,18H,1-4,7-8,10,15H2.
What are the key properties of 2-[(4-amino-3-nitrophenyl)methyl-cyclopentylamino]ethanol?
2-[(4-amino-3-nitrophenyl)methyl-cyclopentylamino]ethanol has a molecular weight of 279.34 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-nitrophenyl)methyl-cyclopentylamino]ethanol is sourced from PubChem (CID 62208055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).