N-(2-chloro-5-methoxy-4-nitrophenyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-amine

C18H17ClN2O3 — CID 167619815

IUPACN-(2-chloro-5-methoxy-4-nitrophenyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-amine
SMILESC=C1CCc2cc(Nc3cc(OC)c([N+](=O)[O-])cc3Cl)ccc2C1
InChIInChI=1S/C18H17ClN2O3/c1-11-3-4-13-8-14(6-5-12(13)7-11)20-16-10-18(24-2)17(21(22)23)9-15(16)19/h5-6,8-10,20H,1,3-4,7H2,2H3
InChIKeyCUJKEKBCHBBBTH-UHFFFAOYSA-N
MW344.80 g/mol
LogP5.05
Rot. Bonds4

About N-(2-chloro-5-methoxy-4-nitrophenyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-amine

N-(2-chloro-5-methoxy-4-nitrophenyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-amine (PubChem CID 167619815) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is N-(2-chloro-5-methoxy-4-nitrophenyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-amine.

Molecular Properties

Compound NameN-(2-chloro-5-methoxy-4-nitrophenyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-amine
PubChem CID167619815
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC NameN-(2-chloro-5-methoxy-4-nitrophenyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-amine
SMILESC=C1CCc2cc(Nc3cc(OC)c([N+](=O)[O-])cc3Cl)ccc2C1
InChIInChI=1S/C18H17ClN2O3/c1-11-3-4-13-8-14(6-5-12(13)7-11)20-16-10-18(24-2)17(21(22)23)9-15(16)19/h5-6,8-10,20H,1,3-4,7H2,2H3
InChIKeyCUJKEKBCHBBBTH-UHFFFAOYSA-N
XLogP5.05
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.80
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-5-methoxy-4-nitrophenyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-amine;4-chloro-1-N-methyl-3-N-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-6-nitrobenzene-1,3-diamine;N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-1-methyl-2-methylidene-3,4-dihydroquinolin-6-amine;6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxopropoxy)-3,4-dihydroquinolin-2-one
CID 167647648
1-N-(2-methoxyphenyl)-4-nitrobenzene-1,3-diamine
CID 106751307
4,5-dimethoxy-2-nitro-N-phenylaniline
CID 22004113
N-(4-chloro-3-methoxyphenyl)-6-hydrazinyl-3-nitropyridin-2-amine
CID 107623697
1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
CID 174813767
2-(2-chloro-5-methoxy-4-nitrophenyl)ethanol
CID 67469173
N-(4-fluorophenyl)-3-methoxy-4-nitroaniline
CID 165348720
6-[2-chloro-5-(4-iodopiperidin-1-yl)-4-nitroanilino]-1-methyl-3,4-dihydroquinolin-2-one
CID 156729374
4-methoxy-N-methyl-3-nitroaniline
CID 4183507
1-chloro-4-methoxy-2-(methoxymethyl)-5-nitrobenzene
CID 130271092
N-(4-chloro-3-methoxyphenyl)-3-fluoro-2-nitroaniline
CID 107622617
6-chloro-N-(3-methoxy-4-nitrophenyl)pyrimidin-4-amine
CID 169224624

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methoxy-4-nitrophenyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-amine?
The IUPAC name of N-(2-chloro-5-methoxy-4-nitrophenyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-amine (CID 167619815) is N-(2-chloro-5-methoxy-4-nitrophenyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-amine.
What is the SMILES notation for N-(2-chloro-5-methoxy-4-nitrophenyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-amine?
The canonical SMILES for N-(2-chloro-5-methoxy-4-nitrophenyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-amine is C=C1CCc2cc(Nc3cc(OC)c([N+](=O)[O-])cc3Cl)ccc2C1.
What is the InChIKey of N-(2-chloro-5-methoxy-4-nitrophenyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-amine?
The InChIKey is CUJKEKBCHBBBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-11-3-4-13-8-14(6-5-12(13)7-11)20-16-10-18(24-2)17(21(22)23)9-15(16)19/h5-6,8-10,20H,1,3-4,7H2,2H3.
What are the key properties of N-(2-chloro-5-methoxy-4-nitrophenyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-amine?
N-(2-chloro-5-methoxy-4-nitrophenyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-amine has a molecular weight of 344.80 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methoxy-4-nitrophenyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-amine is sourced from PubChem (CID 167619815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).