(2S)-1-amino-1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol

C20H24N2O4 — CID 57016607

IUPAC(2S)-1-amino-1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol
SMILESNC(C1CCCc2ccc([N+](=O)[O-])cc2C1)[C@H](O)COc1ccccc1
InChIInChI=1S/C20H24N2O4/c21-20(19(23)13-26-18-7-2-1-3-8-18)15-6-4-5-14-9-10-17(22(24)25)12-16(14)11-15/h1-3,7-10,12,15,19-20,23H,4-6,11,13,21H2/t15?,19-,20?/m1/s1
InChIKeyNJLVDUPCEBJUKL-KHPNHKCMSA-N
MW356.42 g/mol
LogP2.86
Rot. Bonds6

About (2S)-1-amino-1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol

(2S)-1-amino-1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol (PubChem CID 57016607) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (2S)-1-amino-1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-amino-1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol
PubChem CID57016607
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(2S)-1-amino-1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol
SMILESNC(C1CCCc2ccc([N+](=O)[O-])cc2C1)[C@H](O)COc1ccccc1
InChIInChI=1S/C20H24N2O4/c21-20(19(23)13-26-18-7-2-1-3-8-18)15-6-4-5-14-9-10-17(22(24)25)12-16(14)11-15/h1-3,7-10,12,15,19-20,23H,4-6,11,13,21H2/t15?,19-,20?/m1/s1
InChIKeyNJLVDUPCEBJUKL-KHPNHKCMSA-N
XLogP2.86
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.86
H-Bond Donors ≤ 52
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)-1-amino-3-phenoxy-1-(3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-2-ol;hydrochloride
CID 70180730
(2S)-1-amino-1-(3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol;hydrochloride
CID 70181681
N-benzyl-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 18007288
N-benzyl-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine
CID 15871447
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
7-nitro-1,2,3,4-tetrahydronaphthalen-1-ol
CID 11008778
N-[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]acetamide
CID 69330059
N-benzyl-5-nitro-2,3-dihydro-1H-inden-2-amine
CID 23211051
7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 23298420
ethyl 2-[[(6S)-6-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;hydrochloride
CID 70131486
3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 22391802
3-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methylamino]propanoic acid;dihydrochloride
CID 69329309

Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-amino-1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol (CID 57016607) is (2S)-1-amino-1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-amino-1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-amino-1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol is NC(C1CCCc2ccc([N+](=O)[O-])cc2C1)[C@H](O)COc1ccccc1.
What is the InChIKey of (2S)-1-amino-1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol?
The InChIKey is NJLVDUPCEBJUKL-KHPNHKCMSA-N. The full InChI is InChI=1S/C20H24N2O4/c21-20(19(23)13-26-18-7-2-1-3-8-18)15-6-4-5-14-9-10-17(22(24)25)12-16(14)11-15/h1-3,7-10,12,15,19-20,23H,4-6,11,13,21H2/t15?,19-,20?/m1/s1.
What are the key properties of (2S)-1-amino-1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol?
(2S)-1-amino-1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol has a molecular weight of 356.42 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-amino-1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol is sourced from PubChem (CID 57016607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).