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

C15H22N2O3 — CID 107399696

IUPAC(1S)-1-[4-[cyclobutylmethyl(ethyl)amino]-3-nitrophenyl]ethanol
SMILESCCN(CC1CCC1)c1ccc([C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O3/c1-3-16(10-12-5-4-6-12)14-8-7-13(11(2)18)9-15(14)17(19)20/h7-9,11-12,18H,3-6,10H2,1-2H3/t11-/m0/s1
InChIKeyDTPJRBUYUOPCMR-NSHDSACASA-N
MW278.35 g/mol
LogP3.27
Rot. Bonds6

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

(1S)-1-[4-[cyclobutylmethyl(ethyl)amino]-3-nitrophenyl]ethanol (PubChem CID 107399696) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (1S)-1-[4-[cyclobutylmethyl(ethyl)amino]-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-[cyclobutylmethyl(ethyl)amino]-3-nitrophenyl]ethanol
PubChem CID107399696
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(1S)-1-[4-[cyclobutylmethyl(ethyl)amino]-3-nitrophenyl]ethanol
SMILESCCN(CC1CCC1)c1ccc([C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O3/c1-3-16(10-12-5-4-6-12)14-8-7-13(11(2)18)9-15(14)17(19)20/h7-9,11-12,18H,3-6,10H2,1-2H3/t11-/m0/s1
InChIKeyDTPJRBUYUOPCMR-NSHDSACASA-N
XLogP3.27
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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
1-[4-[cyclopropylmethyl(propyl)amino]-3-nitrophenyl]ethanol
CID 61445178
(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol
CID 63371664
(1S)-1-[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 78938217
(1R)-1-[4-[cyclopropylmethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol
CID 63372607
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-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 107399708
(1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 63372699
(1R)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 107399669
(1R)-1-[3-chloro-4-[cyclopropylmethyl(ethyl)amino]phenyl]ethanol
CID 78954482

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[cyclobutylmethyl(ethyl)amino]-3-nitrophenyl]ethanol?
The IUPAC name of (1S)-1-[4-[cyclobutylmethyl(ethyl)amino]-3-nitrophenyl]ethanol (CID 107399696) is (1S)-1-[4-[cyclobutylmethyl(ethyl)amino]-3-nitrophenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-[cyclobutylmethyl(ethyl)amino]-3-nitrophenyl]ethanol?
The canonical SMILES for (1S)-1-[4-[cyclobutylmethyl(ethyl)amino]-3-nitrophenyl]ethanol is CCN(CC1CCC1)c1ccc([C@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of (1S)-1-[4-[cyclobutylmethyl(ethyl)amino]-3-nitrophenyl]ethanol?
The InChIKey is DTPJRBUYUOPCMR-NSHDSACASA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-16(10-12-5-4-6-12)14-8-7-13(11(2)18)9-15(14)17(19)20/h7-9,11-12,18H,3-6,10H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-[4-[cyclobutylmethyl(ethyl)amino]-3-nitrophenyl]ethanol?
(1S)-1-[4-[cyclobutylmethyl(ethyl)amino]-3-nitrophenyl]ethanol has a molecular weight of 278.35 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[cyclobutylmethyl(ethyl)amino]-3-nitrophenyl]ethanol is sourced from PubChem (CID 107399696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).