bis(3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol);dihydrochloride

C50H92Cl2N2O4 — CID 173391578

IUPACbis(3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol);dihydrochloride
SMILESCCCCCCCCCCCC(CCCOCCCO)C(N)c1ccccc1.CCCCCCCCCCCC(CCCOCCCO)C(N)c1ccccc1.Cl.Cl
InChIInChI=1S/2C25H45NO2.2ClH/c2*1-2-3-4-5-6-7-8-9-11-16-24(19-14-21-28-22-15-20-27)25(26)23-17-12-10-13-18-23;;/h2*10,12-13,17-18,24-25,27H,2-9,11,14-16,19-22,26H2,1H3;2*1H
InChIKeyGHMQPZUABMDDKH-UHFFFAOYSA-N
MW856.20 g/mol
LogP13.65
Rot. Bonds38

About bis(3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol);dihydrochloride

bis(3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol);dihydrochloride (PubChem CID 173391578) has the molecular formula C50H92Cl2N2O4 and a molecular weight of 856.20 g/mol. Its IUPAC name is bis(3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol);dihydrochloride.

Molecular Properties

Compound Namebis(3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol);dihydrochloride
PubChem CID173391578
Molecular FormulaC50H92Cl2N2O4
Molecular Weight856.20 g/mol
Exact Mass854.64
IUPAC Namebis(3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol);dihydrochloride
SMILESCCCCCCCCCCCC(CCCOCCCO)C(N)c1ccccc1.CCCCCCCCCCCC(CCCOCCCO)C(N)c1ccccc1.Cl.Cl
InChIInChI=1S/2C25H45NO2.2ClH/c2*1-2-3-4-5-6-7-8-9-11-16-24(19-14-21-28-22-15-20-27)25(26)23-17-12-10-13-18-23;;/h2*10,12-13,17-18,24-25,27H,2-9,11,14-16,19-22,26H2,1H3;2*1H
InChIKeyGHMQPZUABMDDKH-UHFFFAOYSA-N
XLogP13.65
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.20
LogP ≤ 513.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol
CID 57017065
4-butoxy-1-phenylbutan-1-amine
CID 61483795
2-bromo-1-phenyltridecan-1-amine
CID 175004470
3-(2-phenylmethoxyoctadecoxy)propan-1-ol
CID 70438045
1-phenylhexan-1-amine;hydrochloride
CID 3033249
1-phenyldecan-1-amine
CID 43175860
1-(1-phenyloctadecoxy)octadecylbenzene
CID 175415236
2-amino-1-phenyloctan-1-ol;hydrochloride
CID 138400765
2-(2-butoxyethoxy)-1-phenylbutan-1-amine
CID 43127531
2-pentoxy-1-phenylethanamine
CID 43275081
3-phenylundecan-1-ol
CID 101150144
4-heptoxybutylbenzene;octane;4-phenylbutan-1-ol
CID 157211945

Frequently Asked Questions

What is the IUPAC name of bis(3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol);dihydrochloride?
The IUPAC name of bis(3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol);dihydrochloride (CID 173391578) is bis(3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol);dihydrochloride.
What is the SMILES notation for bis(3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol);dihydrochloride?
The canonical SMILES for bis(3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol);dihydrochloride is CCCCCCCCCCCC(CCCOCCCO)C(N)c1ccccc1.CCCCCCCCCCCC(CCCOCCCO)C(N)c1ccccc1.Cl.Cl.
What is the InChIKey of bis(3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol);dihydrochloride?
The InChIKey is GHMQPZUABMDDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H45NO2.2ClH/c2*1-2-3-4-5-6-7-8-9-11-16-24(19-14-21-28-22-15-20-27)25(26)23-17-12-10-13-18-23;;/h2*10,12-13,17-18,24-25,27H,2-9,11,14-16,19-22,26H2,1H3;2*1H.
What are the key properties of bis(3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol);dihydrochloride?
bis(3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol);dihydrochloride has a molecular weight of 856.20 g/mol, XLogP of 13.65, 38 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[4-[amino(phenyl)methyl]pentadecoxy]propan-1-ol);dihydrochloride is sourced from PubChem (CID 173391578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).