N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-2-pyrrolidin-1-ylethanamine

C31H36ClN3O — CID 10481151

IUPACN-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-2-pyrrolidin-1-ylethanamine
SMILESCc1cc(C#Cc2ccc(Cl)cc2)ccc1OCCNCc1ccc(CNCCN2CCCC2)cc1
InChIInChI=1S/C31H36ClN3O/c1-25-22-27(5-4-26-10-13-30(32)14-11-26)12-15-31(25)36-21-17-34-24-29-8-6-28(7-9-29)23-33-16-20-35-18-2-3-19-35/h6-15,22,33-34H,2-3,16-21,23-24H2,1H3
InChIKeyGDGKBRQQGCSVMV-UHFFFAOYSA-N
MW502.10 g/mol
LogP5.40
Rot. Bonds11

About N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-2-pyrrolidin-1-ylethanamine

N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-2-pyrrolidin-1-ylethanamine (PubChem CID 10481151) has the molecular formula C31H36ClN3O and a molecular weight of 502.10 g/mol. Its IUPAC name is N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound NameN-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-2-pyrrolidin-1-ylethanamine
PubChem CID10481151
Molecular FormulaC31H36ClN3O
Molecular Weight502.10 g/mol
Exact Mass501.25
IUPAC NameN-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-2-pyrrolidin-1-ylethanamine
SMILESCc1cc(C#Cc2ccc(Cl)cc2)ccc1OCCNCc1ccc(CNCCN2CCCC2)cc1
InChIInChI=1S/C31H36ClN3O/c1-25-22-27(5-4-26-10-13-30(32)14-11-26)12-15-31(25)36-21-17-34-24-29-8-6-28(7-9-29)23-33-16-20-35-18-2-3-19-35/h6-15,22,33-34H,2-3,16-21,23-24H2,1H3
InChIKeyGDGKBRQQGCSVMV-UHFFFAOYSA-N
XLogP5.40
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.10
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 10482177
N-[(4-chlorophenyl)methyl]-2-piperidin-1-ylethanamine
CID 60684360
4-[[3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]propylamino]methyl]phenol
CID 142782368
1-[2-(4-chloro-2-methylphenoxy)ethyl]piperidine
CID 869320
3-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-ol
CID 63214707
N-[(4-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657714
3-[3-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine
CID 63214593
N-[(4-chloro-3-methylphenyl)methyl]-2-piperidin-1-ylethanamine
CID 113362652
1-[4-(4-chloro-2-methylphenoxy)butyl]piperidine
CID 2263109
2-piperidin-1-yl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]ethanamine
CID 10269848
4-[(2-piperidin-1-ylethylamino)methyl]benzonitrile
CID 60697219
N-[[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]propan-1-amine
CID 60881136

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-2-pyrrolidin-1-ylethanamine?
The IUPAC name of N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-2-pyrrolidin-1-ylethanamine (CID 10481151) is N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-2-pyrrolidin-1-ylethanamine is Cc1cc(C#Cc2ccc(Cl)cc2)ccc1OCCNCc1ccc(CNCCN2CCCC2)cc1.
What is the InChIKey of N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-2-pyrrolidin-1-ylethanamine?
The InChIKey is GDGKBRQQGCSVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O/c1-25-22-27(5-4-26-10-13-30(32)14-11-26)12-15-31(25)36-21-17-34-24-29-8-6-28(7-9-29)23-33-16-20-35-18-2-3-19-35/h6-15,22,33-34H,2-3,16-21,23-24H2,1H3.
What are the key properties of N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-2-pyrrolidin-1-ylethanamine?
N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-2-pyrrolidin-1-ylethanamine has a molecular weight of 502.10 g/mol, XLogP of 5.40, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 10481151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).