(2S)-2-[(3R)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4-nitrophenyl)ethyl]propan-1-amine

C16H25N3O3 — CID 97322388

IUPAC(2S)-2-[(3R)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4-nitrophenyl)ethyl]propan-1-amine
SMILESC[C@H](NC[C@H](C)N1CCOC[C@H]1C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H25N3O3/c1-12(18-8-9-22-11-13(18)2)10-17-14(3)15-4-6-16(7-5-15)19(20)21/h4-7,12-14,17H,8-11H2,1-3H3/t12-,13+,14-/m0/s1
InChIKeyBWIDYRLXNOAYNM-MJBXVCDLSA-N
MW307.39 g/mol
LogP2.35
Rot. Bonds6

About (2S)-2-[(3R)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4-nitrophenyl)ethyl]propan-1-amine

(2S)-2-[(3R)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4-nitrophenyl)ethyl]propan-1-amine (PubChem CID 97322388) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is (2S)-2-[(3R)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4-nitrophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name(2S)-2-[(3R)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4-nitrophenyl)ethyl]propan-1-amine
PubChem CID97322388
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name(2S)-2-[(3R)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4-nitrophenyl)ethyl]propan-1-amine
SMILESC[C@H](NC[C@H](C)N1CCOC[C@H]1C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H25N3O3/c1-12(18-8-9-22-11-13(18)2)10-17-14(3)15-4-6-16(7-5-15)19(20)21/h4-7,12-14,17H,8-11H2,1-3H3/t12-,13+,14-/m0/s1
InChIKeyBWIDYRLXNOAYNM-MJBXVCDLSA-N
XLogP2.35
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-3-methylmorpholin-4-yl]propan-1-amine
CID 97322387
(2R)-2-[(3S)-3-methylmorpholin-4-yl]-N-[(1S)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]propan-1-amine
CID 99849127
3-methyl-N-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-2-nitrobenzamide
CID 95339521
1,3-dimethyl-N-[(2S)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-4-nitropyrazol-5-amine
CID 96527248
2-ethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
CID 115718046
3-(difluoromethoxy)-N-[2-(3-methylmorpholin-4-yl)propyl]-4-nitroaniline
CID 133352666
4-[1-(4-nitrophenyl)ethyl]morpholine
CID 13398803
(2S,4R)-4-methyl-5-[[(1R)-1-(4-nitrophenyl)ethyl]amino]pentan-2-ol
CID 129378741
2-N,2-N,3-trimethyl-1-N-[1-(4-nitrophenyl)ethyl]butane-1,2-diamine
CID 43297383
3-ethyl-1-[1-(4-nitrophenyl)ethylamino]pentan-2-ol
CID 103783080
2-hydroxy-3-[1-(4-nitrophenyl)ethylamino]propanamide
CID 114153568
N-[(2S)-2-[(3S)-3-methylmorpholin-4-yl]propyl]pyridin-2-amine
CID 96527242

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4-nitrophenyl)ethyl]propan-1-amine?
The IUPAC name of (2S)-2-[(3R)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4-nitrophenyl)ethyl]propan-1-amine (CID 97322388) is (2S)-2-[(3R)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4-nitrophenyl)ethyl]propan-1-amine.
What is the SMILES notation for (2S)-2-[(3R)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4-nitrophenyl)ethyl]propan-1-amine?
The canonical SMILES for (2S)-2-[(3R)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4-nitrophenyl)ethyl]propan-1-amine is C[C@H](NC[C@H](C)N1CCOC[C@H]1C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-[(3R)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4-nitrophenyl)ethyl]propan-1-amine?
The InChIKey is BWIDYRLXNOAYNM-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-12(18-8-9-22-11-13(18)2)10-17-14(3)15-4-6-16(7-5-15)19(20)21/h4-7,12-14,17H,8-11H2,1-3H3/t12-,13+,14-/m0/s1.
What are the key properties of (2S)-2-[(3R)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4-nitrophenyl)ethyl]propan-1-amine?
(2S)-2-[(3R)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4-nitrophenyl)ethyl]propan-1-amine has a molecular weight of 307.39 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4-nitrophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 97322388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).