1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3,3-dimethylpiperidin-4-amine

C18H22ClN3O3 — CID 120781925

IUPAC1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3,3-dimethylpiperidin-4-amine
SMILESCC1(C)CN(Cc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)CCC1N
InChIInChI=1S/C18H22ClN3O3/c1-18(2)11-21(8-7-17(18)20)10-13-4-6-16(25-13)14-5-3-12(22(23)24)9-15(14)19/h3-6,9,17H,7-8,10-11,20H2,1-2H3
InChIKeyLYUOVXDIPRBSND-UHFFFAOYSA-N
MW363.85 g/mol
LogP4.07
Rot. Bonds4

About 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3,3-dimethylpiperidin-4-amine

1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3,3-dimethylpiperidin-4-amine (PubChem CID 120781925) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3,3-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3,3-dimethylpiperidin-4-amine
PubChem CID120781925
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3,3-dimethylpiperidin-4-amine
SMILESCC1(C)CN(Cc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)CCC1N
InChIInChI=1S/C18H22ClN3O3/c1-18(2)11-21(8-7-17(18)20)10-13-4-6-16(25-13)14-5-3-12(22(23)24)9-15(14)19/h3-6,9,17H,7-8,10-11,20H2,1-2H3
InChIKeyLYUOVXDIPRBSND-UHFFFAOYSA-N
XLogP4.07
TPSA85.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 54.07
H-Bond Donors ≤ 51
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

1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]piperidine-2-carboxylic acid
CID 122040317
3,3-dimethyl-1-[(2-methyl-4-nitrophenyl)methyl]piperidin-4-amine
CID 120781639
1-[[5-(2-fluorophenyl)furan-2-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120781934
1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]propan-2-amine
CID 63085115
3,3-dimethyl-1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]piperidin-4-amine
CID 120782169
3,3-dimethyl-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidin-4-amine;hydrochloride
CID 120776219
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 119107685
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-4-morpholin-4-ylbutan-1-amine
CID 119108081
3,3-dimethyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-amine
CID 120782034
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-morpholin-4-ylpropan-1-amine
CID 119107901
1-[(3,4-dichlorophenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120775322
3,3-dimethyl-1-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]piperidin-4-amine;dihydrochloride
CID 120776131

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3,3-dimethylpiperidin-4-amine?
The IUPAC name of 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3,3-dimethylpiperidin-4-amine (CID 120781925) is 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3,3-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3,3-dimethylpiperidin-4-amine?
The canonical SMILES for 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3,3-dimethylpiperidin-4-amine is CC1(C)CN(Cc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)CCC1N.
What is the InChIKey of 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3,3-dimethylpiperidin-4-amine?
The InChIKey is LYUOVXDIPRBSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-18(2)11-21(8-7-17(18)20)10-13-4-6-16(25-13)14-5-3-12(22(23)24)9-15(14)19/h3-6,9,17H,7-8,10-11,20H2,1-2H3.
What are the key properties of 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3,3-dimethylpiperidin-4-amine?
1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3,3-dimethylpiperidin-4-amine has a molecular weight of 363.85 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3,3-dimethylpiperidin-4-amine is sourced from PubChem (CID 120781925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).