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

C14H20N2O3 — CID 63955404

IUPAC(1R)-1-[4-[cyclopropylmethyl(ethyl)amino]-3-nitrophenyl]ethanol
SMILESCCN(CC1CC1)c1ccc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-3-15(9-11-4-5-11)13-7-6-12(10(2)17)8-14(13)16(18)19/h6-8,10-11,17H,3-5,9H2,1-2H3/t10-/m1/s1
InChIKeyDILQUBZQJZXHEY-SNVBAGLBSA-N
MW264.32 g/mol
LogP2.88
Rot. Bonds6

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

(1R)-1-[4-[cyclopropylmethyl(ethyl)amino]-3-nitrophenyl]ethanol (PubChem CID 63955404) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1R)-1-[4-[cyclopropylmethyl(ethyl)amino]-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-[cyclopropylmethyl(ethyl)amino]-3-nitrophenyl]ethanol
PubChem CID63955404
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(1R)-1-[4-[cyclopropylmethyl(ethyl)amino]-3-nitrophenyl]ethanol
SMILESCCN(CC1CC1)c1ccc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-3-15(9-11-4-5-11)13-7-6-12(10(2)17)8-14(13)16(18)19/h6-8,10-11,17H,3-5,9H2,1-2H3/t10-/m1/s1
InChIKeyDILQUBZQJZXHEY-SNVBAGLBSA-N
XLogP2.88
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.88
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

(1S)-1-[4-[cyclobutylmethyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 107399696
1-[4-[cyclopropylmethyl(propyl)amino]-3-nitrophenyl]ethanol
CID 61445178
(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol
CID 63371664
(1R)-1-[4-[cyclopropylmethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol
CID 63372607
(1S)-1-[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 78938217
1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 54879711
1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 43506131
1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanol
CID 43506071
(1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 78939538
1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 43506171
N-ethyl-4-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79719675
(1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 63372699

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-[cyclopropylmethyl(ethyl)amino]-3-nitrophenyl]ethanol?
The IUPAC name of (1R)-1-[4-[cyclopropylmethyl(ethyl)amino]-3-nitrophenyl]ethanol (CID 63955404) is (1R)-1-[4-[cyclopropylmethyl(ethyl)amino]-3-nitrophenyl]ethanol.
What is the SMILES notation for (1R)-1-[4-[cyclopropylmethyl(ethyl)amino]-3-nitrophenyl]ethanol?
The canonical SMILES for (1R)-1-[4-[cyclopropylmethyl(ethyl)amino]-3-nitrophenyl]ethanol is CCN(CC1CC1)c1ccc([C@@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of (1R)-1-[4-[cyclopropylmethyl(ethyl)amino]-3-nitrophenyl]ethanol?
The InChIKey is DILQUBZQJZXHEY-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-15(9-11-4-5-11)13-7-6-12(10(2)17)8-14(13)16(18)19/h6-8,10-11,17H,3-5,9H2,1-2H3/t10-/m1/s1.
What are the key properties of (1R)-1-[4-[cyclopropylmethyl(ethyl)amino]-3-nitrophenyl]ethanol?
(1R)-1-[4-[cyclopropylmethyl(ethyl)amino]-3-nitrophenyl]ethanol has a molecular weight of 264.32 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-[cyclopropylmethyl(ethyl)amino]-3-nitrophenyl]ethanol is sourced from PubChem (CID 63955404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).