2-[1-[(4-methyl-3-nitroanilino)methyl]cyclopropyl]ethanol

C13H18N2O3 — CID 114757146

IUPAC2-[1-[(4-methyl-3-nitroanilino)methyl]cyclopropyl]ethanol
SMILESCc1ccc(NCC2(CCO)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-10-2-3-11(8-12(10)15(17)18)14-9-13(4-5-13)6-7-16/h2-3,8,14,16H,4-7,9H2,1H3
InChIKeyGBDGCXWPNPWSLZ-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.48
Rot. Bonds6

About 2-[1-[(4-methyl-3-nitroanilino)methyl]cyclopropyl]ethanol

2-[1-[(4-methyl-3-nitroanilino)methyl]cyclopropyl]ethanol (PubChem CID 114757146) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[1-[(4-methyl-3-nitroanilino)methyl]cyclopropyl]ethanol.

Molecular Properties

Compound Name2-[1-[(4-methyl-3-nitroanilino)methyl]cyclopropyl]ethanol
PubChem CID114757146
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[1-[(4-methyl-3-nitroanilino)methyl]cyclopropyl]ethanol
SMILESCc1ccc(NCC2(CCO)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-10-2-3-11(8-12(10)15(17)18)14-9-13(4-5-13)6-7-16/h2-3,8,14,16H,4-7,9H2,1H3
InChIKeyGBDGCXWPNPWSLZ-UHFFFAOYSA-N
XLogP2.48
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.48
H-Bond Donors ≤ 52
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

N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-methyl-3-nitrobenzamide
CID 114751351
[3-[(3-methyl-4-nitroanilino)methyl]oxetan-3-yl]methanol
CID 133399165
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 114749790
3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
4,4-dimethyl-5-(4-methyl-3-nitroanilino)pentan-1-ol
CID 106145258
methyl 3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-4-nitrobenzoate
CID 114749614
N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine
CID 62911112
4-methyl-3-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79362731
N-[[1-(aminomethyl)cyclopropyl]methyl]-3-iodo-4-nitroaniline
CID 112748888
N-[2-(azepan-1-yl)ethyl]-4-methyl-3-nitroaniline
CID 62910380
2-[1-[[2-nitro-3-(propylamino)anilino]methyl]cyclopropyl]ethanol
CID 114759529
N-methyl-3-(4-methyl-3-nitroanilino)propanamide
CID 55131710

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methyl-3-nitroanilino)methyl]cyclopropyl]ethanol?
The IUPAC name of 2-[1-[(4-methyl-3-nitroanilino)methyl]cyclopropyl]ethanol (CID 114757146) is 2-[1-[(4-methyl-3-nitroanilino)methyl]cyclopropyl]ethanol.
What is the SMILES notation for 2-[1-[(4-methyl-3-nitroanilino)methyl]cyclopropyl]ethanol?
The canonical SMILES for 2-[1-[(4-methyl-3-nitroanilino)methyl]cyclopropyl]ethanol is Cc1ccc(NCC2(CCO)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[1-[(4-methyl-3-nitroanilino)methyl]cyclopropyl]ethanol?
The InChIKey is GBDGCXWPNPWSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10-2-3-11(8-12(10)15(17)18)14-9-13(4-5-13)6-7-16/h2-3,8,14,16H,4-7,9H2,1H3.
What are the key properties of 2-[1-[(4-methyl-3-nitroanilino)methyl]cyclopropyl]ethanol?
2-[1-[(4-methyl-3-nitroanilino)methyl]cyclopropyl]ethanol has a molecular weight of 250.30 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methyl-3-nitroanilino)methyl]cyclopropyl]ethanol is sourced from PubChem (CID 114757146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).