2-[cyclopropyl-[(2-methyl-3-nitrophenyl)methyl]amino]ethanol

C13H18N2O3 — CID 60774493

IUPAC2-[cyclopropyl-[(2-methyl-3-nitrophenyl)methyl]amino]ethanol
SMILESCc1c(CN(CCO)C2CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-10-11(3-2-4-13(10)15(17)18)9-14(7-8-16)12-5-6-12/h2-4,12,16H,5-9H2,1H3
InChIKeyPACMUYRXAQLDPD-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.86
Rot. Bonds6

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

2-[cyclopropyl-[(2-methyl-3-nitrophenyl)methyl]amino]ethanol (PubChem CID 60774493) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[cyclopropyl-[(2-methyl-3-nitrophenyl)methyl]amino]ethanol.

Molecular Properties

Compound Name2-[cyclopropyl-[(2-methyl-3-nitrophenyl)methyl]amino]ethanol
PubChem CID60774493
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[cyclopropyl-[(2-methyl-3-nitrophenyl)methyl]amino]ethanol
SMILESCc1c(CN(CCO)C2CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-10-11(3-2-4-13(10)15(17)18)9-14(7-8-16)12-5-6-12/h2-4,12,16H,5-9H2,1H3
InChIKeyPACMUYRXAQLDPD-UHFFFAOYSA-N
XLogP1.86
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[cyclopropyl-[2-(2-nitrophenyl)ethyl]amino]ethanol
CID 55147193
2-[cyclohexyl-[2-(2-nitrophenyl)ethyl]amino]ethanol
CID 63062306
N-cyclopropyl-N-(2-hydroxyethyl)-2-methyl-3-nitrobenzenesulfonamide
CID 43577551
2-[(4-chloro-2-nitrophenyl)methyl-cyclobutylamino]ethanol
CID 102677159
2-[(5-chloro-2-nitrophenyl)methyl-cyclopentylamino]ethanol
CID 79580074
N-[(2-bromo-3-nitrophenyl)methyl]-N-(2-methylpropyl)cyclopropanamine
CID 114048651
[4-methyl-1-[(2-methyl-3-nitrophenyl)methylamino]cyclohexyl]methanol
CID 62552844
2-[cyclobutyl-[[3-(methylamino)-4-nitrophenyl]methyl]amino]ethanol
CID 102870535
4-methyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine
CID 43508989
methyl 2-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzoate
CID 82969182
1-cyclopentyl-3-(2-methyl-3-nitrophenyl)propan-1-one
CID 113390093
N-[(2-methyl-3-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106615844

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[(2-methyl-3-nitrophenyl)methyl]amino]ethanol?
The IUPAC name of 2-[cyclopropyl-[(2-methyl-3-nitrophenyl)methyl]amino]ethanol (CID 60774493) is 2-[cyclopropyl-[(2-methyl-3-nitrophenyl)methyl]amino]ethanol.
What is the SMILES notation for 2-[cyclopropyl-[(2-methyl-3-nitrophenyl)methyl]amino]ethanol?
The canonical SMILES for 2-[cyclopropyl-[(2-methyl-3-nitrophenyl)methyl]amino]ethanol is Cc1c(CN(CCO)C2CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[cyclopropyl-[(2-methyl-3-nitrophenyl)methyl]amino]ethanol?
The InChIKey is PACMUYRXAQLDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10-11(3-2-4-13(10)15(17)18)9-14(7-8-16)12-5-6-12/h2-4,12,16H,5-9H2,1H3.
What are the key properties of 2-[cyclopropyl-[(2-methyl-3-nitrophenyl)methyl]amino]ethanol?
2-[cyclopropyl-[(2-methyl-3-nitrophenyl)methyl]amino]ethanol has a molecular weight of 250.30 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[(2-methyl-3-nitrophenyl)methyl]amino]ethanol is sourced from PubChem (CID 60774493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).