[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]methanol

C14H20N2O4 — CID 61434531

IUPAC[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]methanol
SMILESCCN(CC1CCCO1)c1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-2-15(9-12-4-3-7-20-12)13-6-5-11(10-17)8-14(13)16(18)19/h5-6,8,12,17H,2-4,7,9-10H2,1H3
InChIKeyMMXWIJYAPOMYGP-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.09
Rot. Bonds6

About [4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]methanol

[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]methanol (PubChem CID 61434531) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is [4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]methanol.

Molecular Properties

Compound Name[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]methanol
PubChem CID61434531
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]methanol
SMILESCCN(CC1CCCO1)c1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-2-15(9-12-4-3-7-20-12)13-6-5-11(10-17)8-14(13)16(18)19/h5-6,8,12,17H,2-4,7,9-10H2,1H3
InChIKeyMMXWIJYAPOMYGP-UHFFFAOYSA-N
XLogP2.09
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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

(1S)-1-[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 78938217
N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 133273815
N-ethyl-4-nitro-N-(oxolan-2-ylmethyl)aniline
CID 133274078
4-(chloromethyl)-N-ethyl-2-methyl-N-(oxolan-2-ylmethyl)aniline
CID 62125297
[4-[cyclobutylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 62860086
[4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 54884212
[4-(dibutylamino)-3-nitrophenyl]methanol
CID 28983399
3-N-ethyl-1-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine
CID 80799275
N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine
CID 61431591
[2-[methyl(oxolan-2-ylmethyl)amino]-5-nitrophenyl]methanol
CID 61431805
N-[(4-hydrazinyl-3-nitrophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine
CID 62245323
4-[(cyclopropylamino)methyl]-N-ethyl-2-methyl-N-(oxolan-2-ylmethyl)aniline
CID 62122414

Frequently Asked Questions

What is the IUPAC name of [4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]methanol?
The IUPAC name of [4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]methanol (CID 61434531) is [4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]methanol.
What is the SMILES notation for [4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]methanol?
The canonical SMILES for [4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]methanol is CCN(CC1CCCO1)c1ccc(CO)cc1[N+](=O)[O-].
What is the InChIKey of [4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]methanol?
The InChIKey is MMXWIJYAPOMYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-2-15(9-12-4-3-7-20-12)13-6-5-11(10-17)8-14(13)16(18)19/h5-6,8,12,17H,2-4,7,9-10H2,1H3.
What are the key properties of [4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]methanol?
[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]methanol has a molecular weight of 280.32 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]methanol is sourced from PubChem (CID 61434531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).