N-ethyl-1-[4-[2-[4-[1-(ethylamino)pentyl]phenoxy]ethoxy]phenyl]pentan-1-amine;hydrobromide

C28H45BrN2O2 — CID 44531489

IUPACN-ethyl-1-[4-[2-[4-[1-(ethylamino)pentyl]phenoxy]ethoxy]phenyl]pentan-1-amine;hydrobromide
SMILESBr.CCCCC(NCC)c1ccc(OCCOc2ccc(C(CCCC)NCC)cc2)cc1
InChIInChI=1S/C28H44N2O2.BrH/c1-5-9-11-27(29-7-3)23-13-17-25(18-14-23)31-21-22-32-26-19-15-24(16-20-26)28(30-8-4)12-10-6-2;/h13-20,27-30H,5-12,21-22H2,1-4H3;1H
InChIKeyFVUHIOJVFUBWRL-UHFFFAOYSA-N
MW521.58 g/mol
LogP7.40
Rot. Bonds17

About N-ethyl-1-[4-[2-[4-[1-(ethylamino)pentyl]phenoxy]ethoxy]phenyl]pentan-1-amine;hydrobromide

N-ethyl-1-[4-[2-[4-[1-(ethylamino)pentyl]phenoxy]ethoxy]phenyl]pentan-1-amine;hydrobromide (PubChem CID 44531489) has the molecular formula C28H45BrN2O2 and a molecular weight of 521.58 g/mol. Its IUPAC name is N-ethyl-1-[4-[2-[4-[1-(ethylamino)pentyl]phenoxy]ethoxy]phenyl]pentan-1-amine;hydrobromide.

Molecular Properties

Compound NameN-ethyl-1-[4-[2-[4-[1-(ethylamino)pentyl]phenoxy]ethoxy]phenyl]pentan-1-amine;hydrobromide
PubChem CID44531489
Molecular FormulaC28H45BrN2O2
Molecular Weight521.58 g/mol
Exact Mass520.27
IUPAC NameN-ethyl-1-[4-[2-[4-[1-(ethylamino)pentyl]phenoxy]ethoxy]phenyl]pentan-1-amine;hydrobromide
SMILESBr.CCCCC(NCC)c1ccc(OCCOc2ccc(C(CCCC)NCC)cc2)cc1
InChIInChI=1S/C28H44N2O2.BrH/c1-5-9-11-27(29-7-3)23-13-17-25(18-14-23)31-21-22-32-26-19-15-24(16-20-26)28(30-8-4)12-10-6-2;/h13-20,27-30H,5-12,21-22H2,1-4H3;1H
InChIKeyFVUHIOJVFUBWRL-UHFFFAOYSA-N
XLogP7.40
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 57.40
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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[4-[2-[4-[1-(ethylamino)pentyl]phenoxy]ethoxy]phenyl]pentan-1-amine;hydrobromide?
The IUPAC name of N-ethyl-1-[4-[2-[4-[1-(ethylamino)pentyl]phenoxy]ethoxy]phenyl]pentan-1-amine;hydrobromide (CID 44531489) is N-ethyl-1-[4-[2-[4-[1-(ethylamino)pentyl]phenoxy]ethoxy]phenyl]pentan-1-amine;hydrobromide.
What is the SMILES notation for N-ethyl-1-[4-[2-[4-[1-(ethylamino)pentyl]phenoxy]ethoxy]phenyl]pentan-1-amine;hydrobromide?
The canonical SMILES for N-ethyl-1-[4-[2-[4-[1-(ethylamino)pentyl]phenoxy]ethoxy]phenyl]pentan-1-amine;hydrobromide is Br.CCCCC(NCC)c1ccc(OCCOc2ccc(C(CCCC)NCC)cc2)cc1.
What is the InChIKey of N-ethyl-1-[4-[2-[4-[1-(ethylamino)pentyl]phenoxy]ethoxy]phenyl]pentan-1-amine;hydrobromide?
The InChIKey is FVUHIOJVFUBWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O2.BrH/c1-5-9-11-27(29-7-3)23-13-17-25(18-14-23)31-21-22-32-26-19-15-24(16-20-26)28(30-8-4)12-10-6-2;/h13-20,27-30H,5-12,21-22H2,1-4H3;1H.
What are the key properties of N-ethyl-1-[4-[2-[4-[1-(ethylamino)pentyl]phenoxy]ethoxy]phenyl]pentan-1-amine;hydrobromide?
N-ethyl-1-[4-[2-[4-[1-(ethylamino)pentyl]phenoxy]ethoxy]phenyl]pentan-1-amine;hydrobromide has a molecular weight of 521.58 g/mol, XLogP of 7.40, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[4-[2-[4-[1-(ethylamino)pentyl]phenoxy]ethoxy]phenyl]pentan-1-amine;hydrobromide is sourced from PubChem (CID 44531489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).