6-chloro-N-[8-[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]octyl]-1,2,3,4-tetrahydroacridin-9-amine

C34H44ClN3O — CID 71652419

IUPAC6-chloro-N-[8-[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]octyl]-1,2,3,4-tetrahydroacridin-9-amine
SMILESC#CCN(C)[C@H](C)Cc1ccc(OCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1
InChIInChI=1S/C34H44ClN3O/c1-4-22-38(3)26(2)24-27-15-18-29(19-16-27)39-23-12-8-6-5-7-11-21-36-34-30-13-9-10-14-32(30)37-33-25-28(35)17-20-31(33)34/h1,15-20,25-26H,5-14,21-24H2,2-3H3,(H,36,37)/t26-/m1/s1
InChIKeyNXNSSEKZKUPRMX-AREMUKBSSA-N
MW546.20 g/mol
LogP8.09
Rot. Bonds15

About 6-chloro-N-[8-[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]octyl]-1,2,3,4-tetrahydroacridin-9-amine

6-chloro-N-[8-[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]octyl]-1,2,3,4-tetrahydroacridin-9-amine (PubChem CID 71652419) has the molecular formula C34H44ClN3O and a molecular weight of 546.20 g/mol. Its IUPAC name is 6-chloro-N-[8-[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]octyl]-1,2,3,4-tetrahydroacridin-9-amine.

Molecular Properties

Compound Name6-chloro-N-[8-[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]octyl]-1,2,3,4-tetrahydroacridin-9-amine
PubChem CID71652419
Molecular FormulaC34H44ClN3O
Molecular Weight546.20 g/mol
Exact Mass545.32
IUPAC Name6-chloro-N-[8-[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]octyl]-1,2,3,4-tetrahydroacridin-9-amine
SMILESC#CCN(C)[C@H](C)Cc1ccc(OCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1
InChIInChI=1S/C34H44ClN3O/c1-4-22-38(3)26(2)24-27-15-18-29(19-16-27)39-23-12-8-6-5-7-11-21-36-34-30-13-9-10-14-32(30)37-33-25-28(35)17-20-31(33)34/h1,15-20,25-26H,5-14,21-24H2,2-3H3,(H,36,37)/t26-/m1/s1
InChIKeyNXNSSEKZKUPRMX-AREMUKBSSA-N
XLogP8.09
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.20
LogP ≤ 58.09
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[8-[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]octyl]-1,2,3,4-tetrahydroacridin-9-amine?
The IUPAC name of 6-chloro-N-[8-[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]octyl]-1,2,3,4-tetrahydroacridin-9-amine (CID 71652419) is 6-chloro-N-[8-[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]octyl]-1,2,3,4-tetrahydroacridin-9-amine.
What is the SMILES notation for 6-chloro-N-[8-[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]octyl]-1,2,3,4-tetrahydroacridin-9-amine?
The canonical SMILES for 6-chloro-N-[8-[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]octyl]-1,2,3,4-tetrahydroacridin-9-amine is C#CCN(C)[C@H](C)Cc1ccc(OCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1.
What is the InChIKey of 6-chloro-N-[8-[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]octyl]-1,2,3,4-tetrahydroacridin-9-amine?
The InChIKey is NXNSSEKZKUPRMX-AREMUKBSSA-N. The full InChI is InChI=1S/C34H44ClN3O/c1-4-22-38(3)26(2)24-27-15-18-29(19-16-27)39-23-12-8-6-5-7-11-21-36-34-30-13-9-10-14-32(30)37-33-25-28(35)17-20-31(33)34/h1,15-20,25-26H,5-14,21-24H2,2-3H3,(H,36,37)/t26-/m1/s1.
What are the key properties of 6-chloro-N-[8-[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]octyl]-1,2,3,4-tetrahydroacridin-9-amine?
6-chloro-N-[8-[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]octyl]-1,2,3,4-tetrahydroacridin-9-amine has a molecular weight of 546.20 g/mol, XLogP of 8.09, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[8-[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]octyl]-1,2,3,4-tetrahydroacridin-9-amine is sourced from PubChem (CID 71652419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).