1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol

C13H18N2O3 — CID 43506131

IUPAC1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol
SMILESCCN(c1ccc(C(C)O)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H18N2O3/c1-3-14(11-5-6-11)12-7-4-10(9(2)16)8-13(12)15(17)18/h4,7-9,11,16H,3,5-6H2,1-2H3
InChIKeyHXRCHUNOEHFKDO-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.64
Rot. Bonds5

About 1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol

1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol (PubChem CID 43506131) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol
PubChem CID43506131
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol
SMILESCCN(c1ccc(C(C)O)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H18N2O3/c1-3-14(11-5-6-11)12-7-4-10(9(2)16)8-13(12)15(17)18/h4,7-9,11,16H,3,5-6H2,1-2H3
InChIKeyHXRCHUNOEHFKDO-UHFFFAOYSA-N
XLogP2.64
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 63372699
(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol
CID 63371664
(1R)-1-[4-[cyclopropylmethyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 63955404
(1S)-1-[4-[cyclobutylmethyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 107399696
1-[4-[cyclopropylmethyl(propyl)amino]-3-nitrophenyl]ethanol
CID 61445178
(1R)-1-[4-[cyclopropylmethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol
CID 63372607
(1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 78939538
1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 43506171
1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 54879711
1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanol
CID 43506071
(E)-3-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]prop-2-enoic acid
CID 43264403
(1S)-1-[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 78938217

Frequently Asked Questions

What is the IUPAC name of 1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol?
The IUPAC name of 1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol (CID 43506131) is 1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol.
What is the SMILES notation for 1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol?
The canonical SMILES for 1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol is CCN(c1ccc(C(C)O)cc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol?
The InChIKey is HXRCHUNOEHFKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-14(11-5-6-11)12-7-4-10(9(2)16)8-13(12)15(17)18/h4,7-9,11,16H,3,5-6H2,1-2H3.
What are the key properties of 1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol?
1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol has a molecular weight of 250.30 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol is sourced from PubChem (CID 43506131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).