(2S)-1-[[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(4-nitrophenoxy)propan-2-ol

C19H22N2O6 — CID 7350978

IUPAC(2S)-1-[[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(4-nitrophenoxy)propan-2-ol
SMILESC[C@H](NC[C@H](O)COc1ccc([N+](=O)[O-])cc1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H22N2O6/c1-13(19-12-26-17-4-2-3-5-18(17)27-19)20-10-15(22)11-25-16-8-6-14(7-9-16)21(23)24/h2-9,13,15,19-20,22H,10-12H2,1H3/t13-,15-,19+/m0/s1
InChIKeyNNUQEVKCLAMJAN-ZUEVXXBESA-N
MW374.39 g/mol
LogP2.15
Rot. Bonds8

About (2S)-1-[[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(4-nitrophenoxy)propan-2-ol

(2S)-1-[[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(4-nitrophenoxy)propan-2-ol (PubChem CID 7350978) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is (2S)-1-[[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(4-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(4-nitrophenoxy)propan-2-ol
PubChem CID7350978
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name(2S)-1-[[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(4-nitrophenoxy)propan-2-ol
SMILESC[C@H](NC[C@H](O)COc1ccc([N+](=O)[O-])cc1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H22N2O6/c1-13(19-12-26-17-4-2-3-5-18(17)27-19)20-10-15(22)11-25-16-8-6-14(7-9-16)21(23)24/h2-9,13,15,19-20,22H,10-12H2,1H3/t13-,15-,19+/m0/s1
InChIKeyNNUQEVKCLAMJAN-ZUEVXXBESA-N
XLogP2.15
TPSA103.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(4-nitrophenyl)methyl]ethanamine
CID 823283
(2S)-1-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(propan-2-ylamino)propan-2-ol
CID 124776136
N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide
CID 1120176
N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide
CID 1120179
1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol
CID 42614705
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine
CID 3051001
1-anilino-3-(4-nitrophenoxy)propan-2-ol
CID 2883975
(2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol
CID 42558482
1-[1-(4-methylphenyl)propylamino]-3-(4-nitrophenoxy)propan-2-ol
CID 138960109
(2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol
CID 139311755
1-[1-(oxolan-2-yl)ethylamino]-3-phenoxypropan-2-ol
CID 54938328

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(4-nitrophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(4-nitrophenoxy)propan-2-ol (CID 7350978) is (2S)-1-[[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(4-nitrophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(4-nitrophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(4-nitrophenoxy)propan-2-ol is C[C@H](NC[C@H](O)COc1ccc([N+](=O)[O-])cc1)[C@H]1COc2ccccc2O1.
What is the InChIKey of (2S)-1-[[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(4-nitrophenoxy)propan-2-ol?
The InChIKey is NNUQEVKCLAMJAN-ZUEVXXBESA-N. The full InChI is InChI=1S/C19H22N2O6/c1-13(19-12-26-17-4-2-3-5-18(17)27-19)20-10-15(22)11-25-16-8-6-14(7-9-16)21(23)24/h2-9,13,15,19-20,22H,10-12H2,1H3/t13-,15-,19+/m0/s1.
What are the key properties of (2S)-1-[[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(4-nitrophenoxy)propan-2-ol?
(2S)-1-[[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(4-nitrophenoxy)propan-2-ol has a molecular weight of 374.39 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(4-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 7350978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).