N-[5-(3-chlorophenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine

C19H22ClN3 — CID 77302013

IUPACN-[5-(3-chlorophenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCC1C(Nc2ccc(-c3cccc(Cl)c3)cn2)C2CCN1CC2
InChIInChI=1S/C19H22ClN3/c1-13-19(14-7-9-23(13)10-8-14)22-18-6-5-16(12-21-18)15-3-2-4-17(20)11-15/h2-6,11-14,19H,7-10H2,1H3,(H,21,22)
InChIKeyNCIPHJJHKVFVRQ-UHFFFAOYSA-N
MW327.86 g/mol
LogP4.30
Rot. Bonds3

About N-[5-(3-chlorophenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine

N-[5-(3-chlorophenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 77302013) has the molecular formula C19H22ClN3 and a molecular weight of 327.86 g/mol. Its IUPAC name is N-[5-(3-chlorophenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[5-(3-chlorophenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID77302013
Molecular FormulaC19H22ClN3
Molecular Weight327.86 g/mol
Exact Mass327.15
IUPAC NameN-[5-(3-chlorophenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCC1C(Nc2ccc(-c3cccc(Cl)c3)cn2)C2CCN1CC2
InChIInChI=1S/C19H22ClN3/c1-13-19(14-7-9-23(13)10-8-14)22-18-6-5-16(12-21-18)15-3-2-4-17(20)11-15/h2-6,11-14,19H,7-10H2,1H3,(H,21,22)
InChIKeyNCIPHJJHKVFVRQ-UHFFFAOYSA-N
XLogP4.30
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Chloropyramine
CID 25295
N-(4-tert-Butylphenyl)-4-(3-chloropyridin-2-yl)tetrahydropyrazine-1(2H)-carboxamide
CID 9929425
Pyrazine-Pyridine Biheteroaryl 50
CID 5330378
Pyrazine-Pyridine Biheteroaryl 53
CID 5330381
1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-7-(2-piperazin-1-ylpyridin-4-yl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazine
CID 46871653
1-[(2,5-dichlorophenyl)methyl]-7-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine
CID 46906624
N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)-5-phenylpyridin-2-amine
CID 11496213
Cdk9-IN-2
CID 49855228
(6aR)-4-(cyclobutylmethyl)-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine
CID 134265616
(6aR)-4-benzyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine
CID 134265620
(6aR)-4-[(3-fluorophenyl)methyl]-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine
CID 134265627
(R)-4-isobutyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine
CID 134265727

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-chlorophenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[5-(3-chlorophenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine (CID 77302013) is N-[5-(3-chlorophenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[5-(3-chlorophenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[5-(3-chlorophenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine is CC1C(Nc2ccc(-c3cccc(Cl)c3)cn2)C2CCN1CC2.
What is the InChIKey of N-[5-(3-chlorophenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is NCIPHJJHKVFVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3/c1-13-19(14-7-9-23(13)10-8-14)22-18-6-5-16(12-21-18)15-3-2-4-17(20)11-15/h2-6,11-14,19H,7-10H2,1H3,(H,21,22).
What are the key properties of N-[5-(3-chlorophenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
N-[5-(3-chlorophenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 327.86 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-chlorophenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 77302013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).