N-[(2-methoxy-5-nitrophenyl)methyl]-1,2-dihydroacenaphthylen-5-amine

C20H18N2O3 — CID 30154271

IUPACN-[(2-methoxy-5-nitrophenyl)methyl]-1,2-dihydroacenaphthylen-5-amine
SMILESCOc1ccc([N+](=O)[O-])cc1CNc1ccc2c3c(cccc13)CC2
InChIInChI=1S/C20H18N2O3/c1-25-19-10-8-16(22(23)24)11-15(19)12-21-18-9-7-14-6-5-13-3-2-4-17(18)20(13)14/h2-4,7-11,21H,5-6,12H2,1H3
InChIKeyXYYAYHUNPOJPKC-UHFFFAOYSA-N
MW334.38 g/mol
LogP4.47
Rot. Bonds5

About N-[(2-methoxy-5-nitrophenyl)methyl]-1,2-dihydroacenaphthylen-5-amine

N-[(2-methoxy-5-nitrophenyl)methyl]-1,2-dihydroacenaphthylen-5-amine (PubChem CID 30154271) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is N-[(2-methoxy-5-nitrophenyl)methyl]-1,2-dihydroacenaphthylen-5-amine.

Molecular Properties

Compound NameN-[(2-methoxy-5-nitrophenyl)methyl]-1,2-dihydroacenaphthylen-5-amine
PubChem CID30154271
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC NameN-[(2-methoxy-5-nitrophenyl)methyl]-1,2-dihydroacenaphthylen-5-amine
SMILESCOc1ccc([N+](=O)[O-])cc1CNc1ccc2c3c(cccc13)CC2
InChIInChI=1S/C20H18N2O3/c1-25-19-10-8-16(22(23)24)11-15(19)12-21-18-9-7-14-6-5-13-3-2-4-17(18)20(13)14/h2-4,7-11,21H,5-6,12H2,1H3
InChIKeyXYYAYHUNPOJPKC-UHFFFAOYSA-N
XLogP4.47
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.47
H-Bond Donors ≤ 51
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'}

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Related Compounds

2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 63492407
4-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]-2-methylaniline
CID 43212586
N-[(2-ethylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 62391579
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
2,5-difluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43212590
5-chloro-2-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43385720
N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline
CID 43212565
2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
CID 831553
N-(1,2-dihydroacenaphthylen-5-yl)-4-methoxy-3-nitrobenzamide
CID 1121272
N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 792668
2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 43742233
2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 3488251

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-5-nitrophenyl)methyl]-1,2-dihydroacenaphthylen-5-amine?
The IUPAC name of N-[(2-methoxy-5-nitrophenyl)methyl]-1,2-dihydroacenaphthylen-5-amine (CID 30154271) is N-[(2-methoxy-5-nitrophenyl)methyl]-1,2-dihydroacenaphthylen-5-amine.
What is the SMILES notation for N-[(2-methoxy-5-nitrophenyl)methyl]-1,2-dihydroacenaphthylen-5-amine?
The canonical SMILES for N-[(2-methoxy-5-nitrophenyl)methyl]-1,2-dihydroacenaphthylen-5-amine is COc1ccc([N+](=O)[O-])cc1CNc1ccc2c3c(cccc13)CC2.
What is the InChIKey of N-[(2-methoxy-5-nitrophenyl)methyl]-1,2-dihydroacenaphthylen-5-amine?
The InChIKey is XYYAYHUNPOJPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-25-19-10-8-16(22(23)24)11-15(19)12-21-18-9-7-14-6-5-13-3-2-4-17(18)20(13)14/h2-4,7-11,21H,5-6,12H2,1H3.
What are the key properties of N-[(2-methoxy-5-nitrophenyl)methyl]-1,2-dihydroacenaphthylen-5-amine?
N-[(2-methoxy-5-nitrophenyl)methyl]-1,2-dihydroacenaphthylen-5-amine has a molecular weight of 334.38 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-5-nitrophenyl)methyl]-1,2-dihydroacenaphthylen-5-amine is sourced from PubChem (CID 30154271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).