N-(3-morpholin-4-ylpropyl)-4-(4-tetradecoxyphenyl)butan-2-amine;dihydrochloride

C31H58Cl2N2O2 — CID 19885294

IUPACN-(3-morpholin-4-ylpropyl)-4-(4-tetradecoxyphenyl)butan-2-amine;dihydrochloride
SMILESCCCCCCCCCCCCCCOc1ccc(CCC(C)NCCCN2CCOCC2)cc1.Cl.Cl
InChIInChI=1S/C31H56N2O2.2ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-26-35-31-20-18-30(19-21-31)17-16-29(2)32-22-15-23-33-24-27-34-28-25-33;;/h18-21,29,32H,3-17,22-28H2,1-2H3;2*1H
InChIKeyFFCPPOXQAFWGRG-UHFFFAOYSA-N
MW561.72 g/mol
LogP8.24
Rot. Bonds22

About N-(3-morpholin-4-ylpropyl)-4-(4-tetradecoxyphenyl)butan-2-amine;dihydrochloride

N-(3-morpholin-4-ylpropyl)-4-(4-tetradecoxyphenyl)butan-2-amine;dihydrochloride (PubChem CID 19885294) has the molecular formula C31H58Cl2N2O2 and a molecular weight of 561.72 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-4-(4-tetradecoxyphenyl)butan-2-amine;dihydrochloride.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-4-(4-tetradecoxyphenyl)butan-2-amine;dihydrochloride
PubChem CID19885294
Molecular FormulaC31H58Cl2N2O2
Molecular Weight561.72 g/mol
Exact Mass560.39
IUPAC NameN-(3-morpholin-4-ylpropyl)-4-(4-tetradecoxyphenyl)butan-2-amine;dihydrochloride
SMILESCCCCCCCCCCCCCCOc1ccc(CCC(C)NCCCN2CCOCC2)cc1.Cl.Cl
InChIInChI=1S/C31H56N2O2.2ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-26-35-31-20-18-30(19-21-31)17-16-29(2)32-22-15-23-33-24-27-34-28-25-33;;/h18-21,29,32H,3-17,22-28H2,1-2H3;2*1H
InChIKeyFFCPPOXQAFWGRG-UHFFFAOYSA-N
XLogP8.24
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.72
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-morpholin-4-ylpropyl)-4-(4-nonoxyphenyl)butan-2-amine;dihydrochloride
CID 19885255
N-(3-morpholin-4-ylpropyl)-4-(4-nonoxyphenyl)butan-2-amine
CID 19885256
N-(2-morpholin-4-ylethyl)-4-(4-nonoxyphenyl)butan-2-amine
CID 19885135
1-[3-(4-hexadecoxyphenyl)propyl]-4-methylpiperazine
CID 170862537
4-(4-butoxyphenyl)-N-propan-2-ylbutan-2-amine;hydrochloride
CID 19885187
4-[4-(2-fluoroethoxy)phenyl]-N-propylbutan-2-amine
CID 80699637
1-(4-butoxyphenyl)-3-morpholin-4-ylpropan-1-ol
CID 82073802
2-morpholin-4-ylethyl N-(4-octoxyphenyl)carbamate
CID 3087060
4-[3-[4-[(2S)-butan-2-yl]phenoxy]propyl]morpholine
CID 2299717
4-[6-(4-tert-butylphenoxy)hexyl]morpholine
CID 2238032
4-[4-(2-butoxyphenoxy)butyl]morpholine;hydrochloride
CID 2993517
N-[(4-butoxyphenyl)methyl]morpholin-4-amine
CID 83012107

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-4-(4-tetradecoxyphenyl)butan-2-amine;dihydrochloride?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-4-(4-tetradecoxyphenyl)butan-2-amine;dihydrochloride (CID 19885294) is N-(3-morpholin-4-ylpropyl)-4-(4-tetradecoxyphenyl)butan-2-amine;dihydrochloride.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-4-(4-tetradecoxyphenyl)butan-2-amine;dihydrochloride?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-4-(4-tetradecoxyphenyl)butan-2-amine;dihydrochloride is CCCCCCCCCCCCCCOc1ccc(CCC(C)NCCCN2CCOCC2)cc1.Cl.Cl.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-4-(4-tetradecoxyphenyl)butan-2-amine;dihydrochloride?
The InChIKey is FFCPPOXQAFWGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56N2O2.2ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-26-35-31-20-18-30(19-21-31)17-16-29(2)32-22-15-23-33-24-27-34-28-25-33;;/h18-21,29,32H,3-17,22-28H2,1-2H3;2*1H.
What are the key properties of N-(3-morpholin-4-ylpropyl)-4-(4-tetradecoxyphenyl)butan-2-amine;dihydrochloride?
N-(3-morpholin-4-ylpropyl)-4-(4-tetradecoxyphenyl)butan-2-amine;dihydrochloride has a molecular weight of 561.72 g/mol, XLogP of 8.24, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-4-(4-tetradecoxyphenyl)butan-2-amine;dihydrochloride is sourced from PubChem (CID 19885294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).