1-(3-chlorophenyl)-2-[1-[4-[6-(methylamino)hexyl]phenyl]propan-2-ylamino]ethanol;hydrochloride

C24H36Cl2N2O — CID 44522740

IUPAC1-(3-chlorophenyl)-2-[1-[4-[6-(methylamino)hexyl]phenyl]propan-2-ylamino]ethanol;hydrochloride
SMILESCNCCCCCCc1ccc(CC(C)NCC(O)c2cccc(Cl)c2)cc1.Cl
InChIInChI=1S/C24H35ClN2O.ClH/c1-19(27-18-24(28)22-9-7-10-23(25)17-22)16-21-13-11-20(12-14-21)8-5-3-4-6-15-26-2;/h7,9-14,17,19,24,26-28H,3-6,8,15-16,18H2,1-2H3;1H
InChIKeyACTMGUORKYEDPF-UHFFFAOYSA-N
MW439.47 g/mol
LogP5.34
Rot. Bonds13

About 1-(3-chlorophenyl)-2-[1-[4-[6-(methylamino)hexyl]phenyl]propan-2-ylamino]ethanol;hydrochloride

1-(3-chlorophenyl)-2-[1-[4-[6-(methylamino)hexyl]phenyl]propan-2-ylamino]ethanol;hydrochloride (PubChem CID 44522740) has the molecular formula C24H36Cl2N2O and a molecular weight of 439.47 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-[1-[4-[6-(methylamino)hexyl]phenyl]propan-2-ylamino]ethanol;hydrochloride.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-[1-[4-[6-(methylamino)hexyl]phenyl]propan-2-ylamino]ethanol;hydrochloride
PubChem CID44522740
Molecular FormulaC24H36Cl2N2O
Molecular Weight439.47 g/mol
Exact Mass438.22
IUPAC Name1-(3-chlorophenyl)-2-[1-[4-[6-(methylamino)hexyl]phenyl]propan-2-ylamino]ethanol;hydrochloride
SMILESCNCCCCCCc1ccc(CC(C)NCC(O)c2cccc(Cl)c2)cc1.Cl
InChIInChI=1S/C24H35ClN2O.ClH/c1-19(27-18-24(28)22-9-7-10-23(25)17-22)16-21-13-11-20(12-14-21)8-5-3-4-6-15-26-2;/h7,9-14,17,19,24,26-28H,3-6,8,15-16,18H2,1-2H3;1H
InChIKeyACTMGUORKYEDPF-UHFFFAOYSA-N
XLogP5.34
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1-(3-chlorophenyl)-2-[1-[4-[6-(methylamino)hexyl]phenyl]propan-2-ylamino]ethanol;hydrochloride?
The IUPAC name of 1-(3-chlorophenyl)-2-[1-[4-[6-(methylamino)hexyl]phenyl]propan-2-ylamino]ethanol;hydrochloride (CID 44522740) is 1-(3-chlorophenyl)-2-[1-[4-[6-(methylamino)hexyl]phenyl]propan-2-ylamino]ethanol;hydrochloride.
What is the SMILES notation for 1-(3-chlorophenyl)-2-[1-[4-[6-(methylamino)hexyl]phenyl]propan-2-ylamino]ethanol;hydrochloride?
The canonical SMILES for 1-(3-chlorophenyl)-2-[1-[4-[6-(methylamino)hexyl]phenyl]propan-2-ylamino]ethanol;hydrochloride is CNCCCCCCc1ccc(CC(C)NCC(O)c2cccc(Cl)c2)cc1.Cl.
What is the InChIKey of 1-(3-chlorophenyl)-2-[1-[4-[6-(methylamino)hexyl]phenyl]propan-2-ylamino]ethanol;hydrochloride?
The InChIKey is ACTMGUORKYEDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClN2O.ClH/c1-19(27-18-24(28)22-9-7-10-23(25)17-22)16-21-13-11-20(12-14-21)8-5-3-4-6-15-26-2;/h7,9-14,17,19,24,26-28H,3-6,8,15-16,18H2,1-2H3;1H.
What are the key properties of 1-(3-chlorophenyl)-2-[1-[4-[6-(methylamino)hexyl]phenyl]propan-2-ylamino]ethanol;hydrochloride?
1-(3-chlorophenyl)-2-[1-[4-[6-(methylamino)hexyl]phenyl]propan-2-ylamino]ethanol;hydrochloride has a molecular weight of 439.47 g/mol, XLogP of 5.34, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-[1-[4-[6-(methylamino)hexyl]phenyl]propan-2-ylamino]ethanol;hydrochloride is sourced from PubChem (CID 44522740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).