1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylhexan-2-amine;hydrochloride

C24H36ClNO2 — CID 19606389

IUPAC1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylhexan-2-amine;hydrochloride
SMILESCCCCC(Cc1ccc(OC)c(OCCc2ccccc2)c1)NCCC.Cl
InChIInChI=1S/C24H35NO2.ClH/c1-4-6-12-22(25-16-5-2)18-21-13-14-23(26-3)24(19-21)27-17-15-20-10-8-7-9-11-20;/h7-11,13-14,19,22,25H,4-6,12,15-18H2,1-3H3;1H
InChIKeyKXZQLAXSOPBSRP-UHFFFAOYSA-N
MW406.01 g/mol
LogP5.84
Rot. Bonds13

About 1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylhexan-2-amine;hydrochloride

1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylhexan-2-amine;hydrochloride (PubChem CID 19606389) has the molecular formula C24H36ClNO2 and a molecular weight of 406.01 g/mol. Its IUPAC name is 1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylhexan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylhexan-2-amine;hydrochloride
PubChem CID19606389
Molecular FormulaC24H36ClNO2
Molecular Weight406.01 g/mol
Exact Mass405.24
IUPAC Name1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylhexan-2-amine;hydrochloride
SMILESCCCCC(Cc1ccc(OC)c(OCCc2ccccc2)c1)NCCC.Cl
InChIInChI=1S/C24H35NO2.ClH/c1-4-6-12-22(25-16-5-2)18-21-13-14-23(26-3)24(19-21)27-17-15-20-10-8-7-9-11-20;/h7-11,13-14,19,22,25H,4-6,12,15-18H2,1-3H3;1H
InChIKeyKXZQLAXSOPBSRP-UHFFFAOYSA-N
XLogP5.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.01
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylhexan-2-amine;hydrochloride?
The IUPAC name of 1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylhexan-2-amine;hydrochloride (CID 19606389) is 1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylhexan-2-amine;hydrochloride.
What is the SMILES notation for 1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylhexan-2-amine;hydrochloride?
The canonical SMILES for 1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylhexan-2-amine;hydrochloride is CCCCC(Cc1ccc(OC)c(OCCc2ccccc2)c1)NCCC.Cl.
What is the InChIKey of 1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylhexan-2-amine;hydrochloride?
The InChIKey is KXZQLAXSOPBSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO2.ClH/c1-4-6-12-22(25-16-5-2)18-21-13-14-23(26-3)24(19-21)27-17-15-20-10-8-7-9-11-20;/h7-11,13-14,19,22,25H,4-6,12,15-18H2,1-3H3;1H.
What are the key properties of 1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylhexan-2-amine;hydrochloride?
1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylhexan-2-amine;hydrochloride has a molecular weight of 406.01 g/mol, XLogP of 5.84, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(2-phenylethoxy)phenyl]-N-propylhexan-2-amine;hydrochloride is sourced from PubChem (CID 19606389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).