1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol chloride

C18H22ClN2O3- — CID 53350784

IUPAC1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol chloride
SMILESCC(CCc1ccccc1)NCC(O)c1cccc([N+](=O)[O-])c1.[Cl-]
InChIInChI=1S/C18H22N2O3.ClH/c1-14(10-11-15-6-3-2-4-7-15)19-13-18(21)16-8-5-9-17(12-16)20(22)23;/h2-9,12,14,18-19,21H,10-11,13H2,1H3;1H/p-1
InChIKeyYRWGEJZMLNDPSQ-UHFFFAOYSA-M
MW349.84 g/mol
LogP0.24
Rot. Bonds8

About 1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol chloride

1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol chloride (PubChem CID 53350784) has the molecular formula C18H22ClN2O3- and a molecular weight of 349.84 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol chloride.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol chloride
PubChem CID53350784
Molecular FormulaC18H22ClN2O3-
Molecular Weight349.84 g/mol
Exact Mass349.13
IUPAC Name1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol chloride
SMILESCC(CCc1ccccc1)NCC(O)c1cccc([N+](=O)[O-])c1.[Cl-]
InChIInChI=1S/C18H22N2O3.ClH/c1-14(10-11-15-6-3-2-4-7-15)19-13-18(21)16-8-5-9-17(12-16)20(22)23;/h2-9,12,14,18-19,21H,10-11,13H2,1H3;1H/p-1
InChIKeyYRWGEJZMLNDPSQ-UHFFFAOYSA-M
XLogP0.24
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol
CID 547333
1-(3-fluorophenyl)-2-(4-phenylbutan-2-ylamino)ethanol
CID 60981253
2-(ethylamino)-1-(3-nitrophenyl)ethanol
CID 44719347
1-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 971078
1-(4-methoxyphenyl)-2-[4-(4-nitrophenyl)butan-2-ylamino]ethanol
CID 71751093
4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]phenol
CID 11565452
(1R)-2-[[(2S)-4-(4-methylsulfonylphenyl)butan-2-yl]amino]-1-phenylethanol;hydrochloride
CID 70469832
1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661
2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol
CID 3116031
2-(aminomethyl)-4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]phenol
CID 151436293
1-(3-chlorophenyl)-2-[4-(4-methylphenyl)butan-2-ylamino]ethanol
CID 23322179
4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]-N,N-dimethylbenzamide
CID 70429456

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol chloride?
The IUPAC name of 1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol chloride (CID 53350784) is 1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol chloride.
What is the SMILES notation for 1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol chloride?
The canonical SMILES for 1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol chloride is CC(CCc1ccccc1)NCC(O)c1cccc([N+](=O)[O-])c1.[Cl-].
What is the InChIKey of 1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol chloride?
The InChIKey is YRWGEJZMLNDPSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22N2O3.ClH/c1-14(10-11-15-6-3-2-4-7-15)19-13-18(21)16-8-5-9-17(12-16)20(22)23;/h2-9,12,14,18-19,21H,10-11,13H2,1H3;1H/p-1.
What are the key properties of 1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol chloride?
1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol chloride has a molecular weight of 349.84 g/mol, XLogP of 0.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol chloride is sourced from PubChem (CID 53350784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).