N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-9-azabicyclo[4.2.1]nonan-3-amine

C19H30N2O2 — CID 166264057

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-9-azabicyclo[4.2.1]nonan-3-amine
SMILESCOc1ccc(CCNC2CCC3CCC(C2)N3C)cc1OC
InChIInChI=1S/C19H30N2O2/c1-21-16-6-5-15(13-17(21)8-7-16)20-11-10-14-4-9-18(22-2)19(12-14)23-3/h4,9,12,15-17,20H,5-8,10-11,13H2,1-3H3
InChIKeyKTSLWPIXCBIPHP-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.85
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-9-azabicyclo[4.2.1]nonan-3-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-9-azabicyclo[4.2.1]nonan-3-amine (PubChem CID 166264057) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-9-azabicyclo[4.2.1]nonan-3-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-9-azabicyclo[4.2.1]nonan-3-amine
PubChem CID166264057
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-9-azabicyclo[4.2.1]nonan-3-amine
SMILESCOc1ccc(CCNC2CCC3CCC(C2)N3C)cc1OC
InChIInChI=1S/C19H30N2O2/c1-21-16-6-5-15(13-17(21)8-7-16)20-11-10-14-4-9-18(22-2)19(12-14)23-3/h4,9,12,15-17,20H,5-8,10-11,13H2,1-3H3
InChIKeyKTSLWPIXCBIPHP-UHFFFAOYSA-N
XLogP2.85
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylcyclopentan-1-amine
CID 30979844
(3R,5S)-1-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-3-amine
CID 97320294
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylcyclohexan-1-amine
CID 2846430
N-[2-(3,4-dimethoxyphenyl)ethyl]oxan-4-amine
CID 43608339
N-[2-(4-methoxyphenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65472958
2-[(1R,3S)-3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]cyclohexyl]isoindole-1,3-dione
CID 97330374
8-methyl-N-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 2837528
N-[2-(3,4-dimethoxyphenyl)ethyl]thian-3-amine
CID 62871405
N-[2-(3,4-dimethoxyphenyl)ethyl]oxepan-4-amine
CID 65076929
N-[2-(3-ethyl-4-methoxyphenyl)ethyl]cyclopropanamine
CID 94682821
(2R,4R,5S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,5-trimethylpiperidin-4-amine
CID 6544101
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-propylpyrrolidin-3-amine
CID 43315157

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-9-azabicyclo[4.2.1]nonan-3-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-9-azabicyclo[4.2.1]nonan-3-amine (CID 166264057) is N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-9-azabicyclo[4.2.1]nonan-3-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-9-azabicyclo[4.2.1]nonan-3-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-9-azabicyclo[4.2.1]nonan-3-amine is COc1ccc(CCNC2CCC3CCC(C2)N3C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-9-azabicyclo[4.2.1]nonan-3-amine?
The InChIKey is KTSLWPIXCBIPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-21-16-6-5-15(13-17(21)8-7-16)20-11-10-14-4-9-18(22-2)19(12-14)23-3/h4,9,12,15-17,20H,5-8,10-11,13H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-9-azabicyclo[4.2.1]nonan-3-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-9-azabicyclo[4.2.1]nonan-3-amine has a molecular weight of 318.46 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-9-azabicyclo[4.2.1]nonan-3-amine is sourced from PubChem (CID 166264057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).