N-[(3,4-dichlorophenyl)methyl]-3-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propan-1-amine

C25H32Cl2N2O — CID 11525156

IUPACN-[(3,4-dichlorophenyl)methyl]-3-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propan-1-amine
SMILESClc1ccc(CNCCCOc2ccc3c(c2)CCC(CN2CCCC2)C3)cc1Cl
InChIInChI=1S/C25H32Cl2N2O/c26-24-9-5-19(15-25(24)27)17-28-10-3-13-30-23-8-7-21-14-20(4-6-22(21)16-23)18-29-11-1-2-12-29/h5,7-9,15-16,20,28H,1-4,6,10-14,17-18H2
InChIKeyXRDOZINLJNCLNS-UHFFFAOYSA-N
MW447.45 g/mol
LogP5.75
Rot. Bonds9

About N-[(3,4-dichlorophenyl)methyl]-3-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propan-1-amine

N-[(3,4-dichlorophenyl)methyl]-3-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propan-1-amine (PubChem CID 11525156) has the molecular formula C25H32Cl2N2O and a molecular weight of 447.45 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propan-1-amine
PubChem CID11525156
Molecular FormulaC25H32Cl2N2O
Molecular Weight447.45 g/mol
Exact Mass446.19
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propan-1-amine
SMILESClc1ccc(CNCCCOc2ccc3c(c2)CCC(CN2CCCC2)C3)cc1Cl
InChIInChI=1S/C25H32Cl2N2O/c26-24-9-5-19(15-25(24)27)17-28-10-3-13-30-23-8-7-21-14-20(4-6-22(21)16-23)18-29-11-1-2-12-29/h5,7-9,15-16,20,28H,1-4,6,10-14,17-18H2
InChIKeyXRDOZINLJNCLNS-UHFFFAOYSA-N
XLogP5.75
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propan-1-amine
CID 11508621
1-morpholin-4-yl-N-[3-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propyl]propan-2-amine
CID 11560710
1-[3-[[6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]oxy]propyl]piperidine
CID 11545198
N-[(3,4-dichlorophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 5039009
N-[(3-chloro-4-methylphenyl)methyl]-2-(3,4-dichlorophenoxy)ethanamine
CID 67864198
3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine
CID 17207813
6-(azetidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 105471652
N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 4719417
N-[[4-(4-chlorophenyl)phenyl]methyl]-3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propan-1-amine
CID 11640645
2-piperidin-1-yl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]ethanamine
CID 10269848
2-(3,4-dichlorophenoxy)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 67877433
4-[2-(3,4-dichlorophenoxy)ethyl]-1-(5-piperidin-1-ylpentyl)piperidine
CID 57295773

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propan-1-amine?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propan-1-amine (CID 11525156) is N-[(3,4-dichlorophenyl)methyl]-3-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propan-1-amine.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propan-1-amine?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propan-1-amine is Clc1ccc(CNCCCOc2ccc3c(c2)CCC(CN2CCCC2)C3)cc1Cl.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propan-1-amine?
The InChIKey is XRDOZINLJNCLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N2O/c26-24-9-5-19(15-25(24)27)17-28-10-3-13-30-23-8-7-21-14-20(4-6-22(21)16-23)18-29-11-1-2-12-29/h5,7-9,15-16,20,28H,1-4,6,10-14,17-18H2.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propan-1-amine?
N-[(3,4-dichlorophenyl)methyl]-3-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propan-1-amine has a molecular weight of 447.45 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-3-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propan-1-amine is sourced from PubChem (CID 11525156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).