1-[4-[cyclopropylmethyl(propyl)amino]-3-nitrophenyl]ethanol

C15H22N2O3 — CID 61445178

IUPAC1-[4-[cyclopropylmethyl(propyl)amino]-3-nitrophenyl]ethanol
SMILESCCCN(CC1CC1)c1ccc(C(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O3/c1-3-8-16(10-12-4-5-12)14-7-6-13(11(2)18)9-15(14)17(19)20/h6-7,9,11-12,18H,3-5,8,10H2,1-2H3
InChIKeyOUIMFORSPUTGGR-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.27
Rot. Bonds7

About 1-[4-[cyclopropylmethyl(propyl)amino]-3-nitrophenyl]ethanol

1-[4-[cyclopropylmethyl(propyl)amino]-3-nitrophenyl]ethanol (PubChem CID 61445178) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-[4-[cyclopropylmethyl(propyl)amino]-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name1-[4-[cyclopropylmethyl(propyl)amino]-3-nitrophenyl]ethanol
PubChem CID61445178
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-[4-[cyclopropylmethyl(propyl)amino]-3-nitrophenyl]ethanol
SMILESCCCN(CC1CC1)c1ccc(C(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O3/c1-3-8-16(10-12-4-5-12)14-7-6-13(11(2)18)9-15(14)17(19)20/h6-7,9,11-12,18H,3-5,8,10H2,1-2H3
InChIKeyOUIMFORSPUTGGR-UHFFFAOYSA-N
XLogP3.27
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.27
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-[cyclopropylmethyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 63955404
(1S)-1-[4-[cyclobutylmethyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 107399696
(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
(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol
CID 63371664
1-[4-[cyclopropylmethyl(propyl)amino]-3-fluorophenyl]ethanol
CID 61445224
1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 54879711
1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 43506131
(1S)-1-[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 78938217
1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanol
CID 43506071
(1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 63372699

Frequently Asked Questions

What is the IUPAC name of 1-[4-[cyclopropylmethyl(propyl)amino]-3-nitrophenyl]ethanol?
The IUPAC name of 1-[4-[cyclopropylmethyl(propyl)amino]-3-nitrophenyl]ethanol (CID 61445178) is 1-[4-[cyclopropylmethyl(propyl)amino]-3-nitrophenyl]ethanol.
What is the SMILES notation for 1-[4-[cyclopropylmethyl(propyl)amino]-3-nitrophenyl]ethanol?
The canonical SMILES for 1-[4-[cyclopropylmethyl(propyl)amino]-3-nitrophenyl]ethanol is CCCN(CC1CC1)c1ccc(C(C)O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[cyclopropylmethyl(propyl)amino]-3-nitrophenyl]ethanol?
The InChIKey is OUIMFORSPUTGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-8-16(10-12-4-5-12)14-7-6-13(11(2)18)9-15(14)17(19)20/h6-7,9,11-12,18H,3-5,8,10H2,1-2H3.
What are the key properties of 1-[4-[cyclopropylmethyl(propyl)amino]-3-nitrophenyl]ethanol?
1-[4-[cyclopropylmethyl(propyl)amino]-3-nitrophenyl]ethanol has a molecular weight of 278.35 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[cyclopropylmethyl(propyl)amino]-3-nitrophenyl]ethanol is sourced from PubChem (CID 61445178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).