(2S)-N,N-dimethyl-2-[4-[(E)-2-nitro-1,2-diphenylethenyl]phenoxy]propan-1-amine

C25H26N2O3 — CID 97301890

IUPAC(2S)-N,N-dimethyl-2-[4-[(E)-2-nitro-1,2-diphenylethenyl]phenoxy]propan-1-amine
SMILESC[C@@H](CN(C)C)Oc1ccc(/C(=C(\c2ccccc2)[N+](=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C25H26N2O3/c1-19(18-26(2)3)30-23-16-14-21(15-17-23)24(20-10-6-4-7-11-20)25(27(28)29)22-12-8-5-9-13-22/h4-17,19H,18H2,1-3H3/b25-24+/t19-/m0/s1
InChIKeyVOTIBLWBMGUNCK-ZFZZVZNFSA-N
MW402.49 g/mol
LogP5.21
Rot. Bonds8

About (2S)-N,N-dimethyl-2-[4-[(E)-2-nitro-1,2-diphenylethenyl]phenoxy]propan-1-amine

(2S)-N,N-dimethyl-2-[4-[(E)-2-nitro-1,2-diphenylethenyl]phenoxy]propan-1-amine (PubChem CID 97301890) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is (2S)-N,N-dimethyl-2-[4-[(E)-2-nitro-1,2-diphenylethenyl]phenoxy]propan-1-amine.

Molecular Properties

Compound Name(2S)-N,N-dimethyl-2-[4-[(E)-2-nitro-1,2-diphenylethenyl]phenoxy]propan-1-amine
PubChem CID97301890
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name(2S)-N,N-dimethyl-2-[4-[(E)-2-nitro-1,2-diphenylethenyl]phenoxy]propan-1-amine
SMILESC[C@@H](CN(C)C)Oc1ccc(/C(=C(\c2ccccc2)[N+](=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C25H26N2O3/c1-19(18-26(2)3)30-23-16-14-21(15-17-23)24(20-10-6-4-7-11-20)25(27(28)29)22-12-8-5-9-13-22/h4-17,19H,18H2,1-3H3/b25-24+/t19-/m0/s1
InChIKeyVOTIBLWBMGUNCK-ZFZZVZNFSA-N
XLogP5.21
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.21
H-Bond Donors ≤ 50
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-phenoxypropan-1-amine
CID 15082323
3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 3037195
N,N-dimethyl-2-phenoxypropan-1-amine;hydrochloride
CID 117066903
N,N-dimethyl-2-(4-methylphenoxy)propan-1-amine
CID 89477371
1-(1-nitro-2,2-diphenylethenyl)-4-(trifluoromethyl)benzene
CID 162534891
[(Z)-1,2-dinitroprop-1-enyl]benzene
CID 142001614
3-carboxy-3,5-dihydroxy-5-oxopentanoate;dimethyl-[2-[4-[(Z)-2-nitro-1,2-diphenylethenyl]phenoxy]ethyl]azanium
CID 3032967
(4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate
CID 43910938
(E,2S)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-3-en-2-ol
CID 24834606
N,N-dimethyl-2-[3-(2-phenylethynyl)phenoxy]propan-1-amine
CID 54376621
chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;hydrate
CID 66916242
bis[4-[(2R)-butan-2-yl]oxyphenyl]methanone
CID 131860857

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dimethyl-2-[4-[(E)-2-nitro-1,2-diphenylethenyl]phenoxy]propan-1-amine?
The IUPAC name of (2S)-N,N-dimethyl-2-[4-[(E)-2-nitro-1,2-diphenylethenyl]phenoxy]propan-1-amine (CID 97301890) is (2S)-N,N-dimethyl-2-[4-[(E)-2-nitro-1,2-diphenylethenyl]phenoxy]propan-1-amine.
What is the SMILES notation for (2S)-N,N-dimethyl-2-[4-[(E)-2-nitro-1,2-diphenylethenyl]phenoxy]propan-1-amine?
The canonical SMILES for (2S)-N,N-dimethyl-2-[4-[(E)-2-nitro-1,2-diphenylethenyl]phenoxy]propan-1-amine is C[C@@H](CN(C)C)Oc1ccc(/C(=C(\c2ccccc2)[N+](=O)[O-])c2ccccc2)cc1.
What is the InChIKey of (2S)-N,N-dimethyl-2-[4-[(E)-2-nitro-1,2-diphenylethenyl]phenoxy]propan-1-amine?
The InChIKey is VOTIBLWBMGUNCK-ZFZZVZNFSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-19(18-26(2)3)30-23-16-14-21(15-17-23)24(20-10-6-4-7-11-20)25(27(28)29)22-12-8-5-9-13-22/h4-17,19H,18H2,1-3H3/b25-24+/t19-/m0/s1.
What are the key properties of (2S)-N,N-dimethyl-2-[4-[(E)-2-nitro-1,2-diphenylethenyl]phenoxy]propan-1-amine?
(2S)-N,N-dimethyl-2-[4-[(E)-2-nitro-1,2-diphenylethenyl]phenoxy]propan-1-amine has a molecular weight of 402.49 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dimethyl-2-[4-[(E)-2-nitro-1,2-diphenylethenyl]phenoxy]propan-1-amine is sourced from PubChem (CID 97301890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).