N-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine

C24H31ClN2OS — CID 129051693

IUPACN-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine
SMILESCOc1ccc(CSCCNCC2C(c3ccc(Cl)cc3)CC3CC[C@H]2N3)cc1
InChIInChI=1S/C24H31ClN2OS/c1-28-21-9-2-17(3-10-21)16-29-13-12-26-15-23-22(14-20-8-11-24(23)27-20)18-4-6-19(25)7-5-18/h2-7,9-10,20,22-24,26-27H,8,11-16H2,1H3/t20?,22?,23?,24-/m1/s1
InChIKeyBREXOYMVRVPTRS-CFYLOBDVSA-N
MW431.05 g/mol
LogP5.10
Rot. Bonds9

About N-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine

N-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine (PubChem CID 129051693) has the molecular formula C24H31ClN2OS and a molecular weight of 431.05 g/mol. Its IUPAC name is N-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine.

Molecular Properties

Compound NameN-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine
PubChem CID129051693
Molecular FormulaC24H31ClN2OS
Molecular Weight431.05 g/mol
Exact Mass430.18
IUPAC NameN-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine
SMILESCOc1ccc(CSCCNCC2C(c3ccc(Cl)cc3)CC3CC[C@H]2N3)cc1
InChIInChI=1S/C24H31ClN2OS/c1-28-21-9-2-17(3-10-21)16-29-13-12-26-15-23-22(14-20-8-11-24(23)27-20)18-4-6-19(25)7-5-18/h2-7,9-10,20,22-24,26-27H,8,11-16H2,1H3/t20?,22?,23?,24-/m1/s1
InChIKeyBREXOYMVRVPTRS-CFYLOBDVSA-N
XLogP5.10
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.05
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[(1R,2R,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine
CID 10646209
N-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine
CID 18761783
N-[[(1S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine
CID 21138070
N'-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N,N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine
CID 21138078
4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide
CID 23560848
N-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine
CID 23560854
N'-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N,N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine
CID 23560855
3-[(4-Methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane
CID 57927156
3-(4-benzylpiperidin-1-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]propan-1-amine
CID 58672058
(3S)-4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide
CID 59866343
N-[[(3R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine
CID 59866345
(1S,5R)-3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride
CID 68674284

Frequently Asked Questions

What is the IUPAC name of N-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine?
The IUPAC name of N-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine (CID 129051693) is N-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine.
What is the SMILES notation for N-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine?
The canonical SMILES for N-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine is COc1ccc(CSCCNCC2C(c3ccc(Cl)cc3)CC3CC[C@H]2N3)cc1.
What is the InChIKey of N-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine?
The InChIKey is BREXOYMVRVPTRS-CFYLOBDVSA-N. The full InChI is InChI=1S/C24H31ClN2OS/c1-28-21-9-2-17(3-10-21)16-29-13-12-26-15-23-22(14-20-8-11-24(23)27-20)18-4-6-19(25)7-5-18/h2-7,9-10,20,22-24,26-27H,8,11-16H2,1H3/t20?,22?,23?,24-/m1/s1.
What are the key properties of N-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine?
N-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine has a molecular weight of 431.05 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine is sourced from PubChem (CID 129051693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).