N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine

C27H26ClFN2O — CID 134533832

IUPACN-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine
SMILESCOc1ccc2c(c1)C(c1ccc(NC3CCNC3)cc1)=C(c1ccc(F)cc1Cl)CC2
InChIInChI=1S/C27H26ClFN2O/c1-32-22-9-4-17-5-10-24(23-11-6-19(29)14-26(23)28)27(25(17)15-22)18-2-7-20(8-3-18)31-21-12-13-30-16-21/h2-4,6-9,11,14-15,21,30-31H,5,10,12-13,16H2,1H3
InChIKeyPTEMTLYQCMIUFH-UHFFFAOYSA-N
MW448.97 g/mol
LogP6.17
Rot. Bonds5

About N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine

N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine (PubChem CID 134533832) has the molecular formula C27H26ClFN2O and a molecular weight of 448.97 g/mol. Its IUPAC name is N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine
PubChem CID134533832
Molecular FormulaC27H26ClFN2O
Molecular Weight448.97 g/mol
Exact Mass448.17
IUPAC NameN-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine
SMILESCOc1ccc2c(c1)C(c1ccc(NC3CCNC3)cc1)=C(c1ccc(F)cc1Cl)CC2
InChIInChI=1S/C27H26ClFN2O/c1-32-22-9-4-17-5-10-24(23-11-6-19(29)14-26(23)28)27(25(17)15-22)18-2-7-20(8-3-18)31-21-12-13-30-16-21/h2-4,6-9,11,14-15,21,30-31H,5,10,12-13,16H2,1H3
InChIKeyPTEMTLYQCMIUFH-UHFFFAOYSA-N
XLogP6.17
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.97
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine?
The IUPAC name of N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine (CID 134533832) is N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine.
What is the SMILES notation for N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine?
The canonical SMILES for N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine is COc1ccc2c(c1)C(c1ccc(NC3CCNC3)cc1)=C(c1ccc(F)cc1Cl)CC2.
What is the InChIKey of N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine?
The InChIKey is PTEMTLYQCMIUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN2O/c1-32-22-9-4-17-5-10-24(23-11-6-19(29)14-26(23)28)27(25(17)15-22)18-2-7-20(8-3-18)31-21-12-13-30-16-21/h2-4,6-9,11,14-15,21,30-31H,5,10,12-13,16H2,1H3.
What are the key properties of N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine?
N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine has a molecular weight of 448.97 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 134533832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).