4-[2-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl-methylamino]ethyl]-2-nitroaniline

C21H27N3O3 — CID 10737841

IUPAC4-[2-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl-methylamino]ethyl]-2-nitroaniline
SMILESCOc1cccc2c1CCC[C@H]2CN(C)CCc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C21H27N3O3/c1-23(12-11-15-9-10-19(22)20(13-15)24(25)26)14-16-5-3-7-18-17(16)6-4-8-21(18)27-2/h4,6,8-10,13,16H,3,5,7,11-12,14,22H2,1-2H3/t16-/m0/s1
InChIKeyLFSJYRZAMPRASA-INIZCTEOSA-N
MW369.47 g/mol
LogP3.78
Rot. Bonds7

About 4-[2-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl-methylamino]ethyl]-2-nitroaniline

4-[2-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl-methylamino]ethyl]-2-nitroaniline (PubChem CID 10737841) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-[2-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl-methylamino]ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-[2-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl-methylamino]ethyl]-2-nitroaniline
PubChem CID10737841
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name4-[2-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl-methylamino]ethyl]-2-nitroaniline
SMILESCOc1cccc2c1CCC[C@H]2CN(C)CCc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C21H27N3O3/c1-23(12-11-15-9-10-19(22)20(13-15)24(25)26)14-16-5-3-7-18-17(16)6-4-8-21(18)27-2/h4,6,8-10,13,16H,3,5,7,11-12,14,22H2,1-2H3/t16-/m0/s1
InChIKeyLFSJYRZAMPRASA-INIZCTEOSA-N
XLogP3.78
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[2-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl-methylamino]ethyl]-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,3-dihydro-1H-inden-5-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine;methanesulfonic acid
CID 19098496
2-(3,4-dihydro-1H-isochromen-6-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine
CID 19098393
2-isoquinolin-7-yl-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine
CID 19098384
6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]chromen-4-one
CID 19098566
6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-2H-isoquinolin-1-one
CID 19098446
N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)ethanamine
CID 54244474
2-(1H-indazol-6-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine
CID 67699375
2-(1,3-benzoxazol-5-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine
CID 19098357
7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3H-quinolin-4-one
CID 19098429
7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-1,3-benzothiazin-4-one
CID 19098525
7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-1,4-dihydro-2,1-benzoxazin-3-one
CID 19098585
7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-1,4-benzoxathiin-3-one
CID 19098488

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl-methylamino]ethyl]-2-nitroaniline?
The IUPAC name of 4-[2-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl-methylamino]ethyl]-2-nitroaniline (CID 10737841) is 4-[2-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl-methylamino]ethyl]-2-nitroaniline.
What is the SMILES notation for 4-[2-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl-methylamino]ethyl]-2-nitroaniline?
The canonical SMILES for 4-[2-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl-methylamino]ethyl]-2-nitroaniline is COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl-methylamino]ethyl]-2-nitroaniline?
The InChIKey is LFSJYRZAMPRASA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-23(12-11-15-9-10-19(22)20(13-15)24(25)26)14-16-5-3-7-18-17(16)6-4-8-21(18)27-2/h4,6,8-10,13,16H,3,5,7,11-12,14,22H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-[2-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl-methylamino]ethyl]-2-nitroaniline?
4-[2-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl-methylamino]ethyl]-2-nitroaniline has a molecular weight of 369.47 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl-methylamino]ethyl]-2-nitroaniline is sourced from PubChem (CID 10737841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).