(3R)-3-[[(1R)-1-(2-methyl-3-nitrophenyl)ethyl]amino]-3-phenylpropan-1-ol

C18H22N2O3 — CID 97322800

IUPAC(3R)-3-[[(1R)-1-(2-methyl-3-nitrophenyl)ethyl]amino]-3-phenylpropan-1-ol
SMILESCc1c([C@@H](C)N[C@H](CCO)c2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O3/c1-13-16(9-6-10-18(13)20(22)23)14(2)19-17(11-12-21)15-7-4-3-5-8-15/h3-10,14,17,19,21H,11-12H2,1-2H3/t14-,17-/m1/s1
InChIKeyPHYUKAGANUGIEZ-RHSMWYFYSA-N
MW314.38 g/mol
LogP3.68
Rot. Bonds7

About (3R)-3-[[(1R)-1-(2-methyl-3-nitrophenyl)ethyl]amino]-3-phenylpropan-1-ol

(3R)-3-[[(1R)-1-(2-methyl-3-nitrophenyl)ethyl]amino]-3-phenylpropan-1-ol (PubChem CID 97322800) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is (3R)-3-[[(1R)-1-(2-methyl-3-nitrophenyl)ethyl]amino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(3R)-3-[[(1R)-1-(2-methyl-3-nitrophenyl)ethyl]amino]-3-phenylpropan-1-ol
PubChem CID97322800
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name(3R)-3-[[(1R)-1-(2-methyl-3-nitrophenyl)ethyl]amino]-3-phenylpropan-1-ol
SMILESCc1c([C@@H](C)N[C@H](CCO)c2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O3/c1-13-16(9-6-10-18(13)20(22)23)14(2)19-17(11-12-21)15-7-4-3-5-8-15/h3-10,14,17,19,21H,11-12H2,1-2H3/t14-,17-/m1/s1
InChIKeyPHYUKAGANUGIEZ-RHSMWYFYSA-N
XLogP3.68
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.68
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

(3R)-3-[1-(2-chlorophenyl)ethylamino]-3-phenylpropan-1-ol
CID 111755726
(1S)-1-(2-methyl-3-nitrophenyl)ethanamine
CID 96955479
N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methyl-3-nitrophenyl)acetamide
CID 99701429
methyl (3S)-3-(2-nitrophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate
CID 135070767
N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 43147503
(2S)-2-[1-(4-nitrophenyl)ethylamino]-2-phenylethanol
CID 103784100
(3R)-3-[1-(3-methoxyphenyl)ethylamino]-3-phenylpropan-1-ol
CID 111755727
2-[1-(2-methyl-3-nitroanilino)ethyl]phenol
CID 43719701
cis-(1S,2R)-2-[[[(1S)-1-(2-methyl-3-nitrophenyl)ethyl]amino]methyl]cyclopentan-1-ol
CID 97323079
(1R)-1-(3-bromophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine
CID 81381241
N-(3,3-diphenylpropyl)-2-methyl-3-nitrobenzamide
CID 4257835
2-(2-nitroanilino)-2-phenylethanol
CID 24950496

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(1R)-1-(2-methyl-3-nitrophenyl)ethyl]amino]-3-phenylpropan-1-ol?
The IUPAC name of (3R)-3-[[(1R)-1-(2-methyl-3-nitrophenyl)ethyl]amino]-3-phenylpropan-1-ol (CID 97322800) is (3R)-3-[[(1R)-1-(2-methyl-3-nitrophenyl)ethyl]amino]-3-phenylpropan-1-ol.
What is the SMILES notation for (3R)-3-[[(1R)-1-(2-methyl-3-nitrophenyl)ethyl]amino]-3-phenylpropan-1-ol?
The canonical SMILES for (3R)-3-[[(1R)-1-(2-methyl-3-nitrophenyl)ethyl]amino]-3-phenylpropan-1-ol is Cc1c([C@@H](C)N[C@H](CCO)c2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of (3R)-3-[[(1R)-1-(2-methyl-3-nitrophenyl)ethyl]amino]-3-phenylpropan-1-ol?
The InChIKey is PHYUKAGANUGIEZ-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-13-16(9-6-10-18(13)20(22)23)14(2)19-17(11-12-21)15-7-4-3-5-8-15/h3-10,14,17,19,21H,11-12H2,1-2H3/t14-,17-/m1/s1.
What are the key properties of (3R)-3-[[(1R)-1-(2-methyl-3-nitrophenyl)ethyl]amino]-3-phenylpropan-1-ol?
(3R)-3-[[(1R)-1-(2-methyl-3-nitrophenyl)ethyl]amino]-3-phenylpropan-1-ol has a molecular weight of 314.38 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(1R)-1-(2-methyl-3-nitrophenyl)ethyl]amino]-3-phenylpropan-1-ol is sourced from PubChem (CID 97322800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).