3-(benzylamino)-3-undecylpentane-1,5-diol

C23H41NO2 — CID 19864613

IUPAC3-(benzylamino)-3-undecylpentane-1,5-diol
SMILESCCCCCCCCCCCC(CCO)(CCO)NCc1ccccc1
InChIInChI=1S/C23H41NO2/c1-2-3-4-5-6-7-8-9-13-16-23(17-19-25,18-20-26)24-21-22-14-11-10-12-15-22/h10-12,14-15,24-26H,2-9,13,16-21H2,1H3
InChIKeyPLAZZXIJYLFMPT-UHFFFAOYSA-N
MW363.59 g/mol
LogP5.20
Rot. Bonds17

About 3-(benzylamino)-3-undecylpentane-1,5-diol

3-(benzylamino)-3-undecylpentane-1,5-diol (PubChem CID 19864613) has the molecular formula C23H41NO2 and a molecular weight of 363.59 g/mol. Its IUPAC name is 3-(benzylamino)-3-undecylpentane-1,5-diol.

Molecular Properties

Compound Name3-(benzylamino)-3-undecylpentane-1,5-diol
PubChem CID19864613
Molecular FormulaC23H41NO2
Molecular Weight363.59 g/mol
Exact Mass363.31
IUPAC Name3-(benzylamino)-3-undecylpentane-1,5-diol
SMILESCCCCCCCCCCCC(CCO)(CCO)NCc1ccccc1
InChIInChI=1S/C23H41NO2/c1-2-3-4-5-6-7-8-9-13-16-23(17-19-25,18-20-26)24-21-22-14-11-10-12-15-22/h10-12,14-15,24-26H,2-9,13,16-21H2,1H3
InChIKeyPLAZZXIJYLFMPT-UHFFFAOYSA-N
XLogP5.20
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.59
LogP ≤ 55.20
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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Related Compounds

N-benzyl-2-methylnonan-2-amine
CID 54410414
N-benzyl-2-methyltridecan-2-amine;hydrochloride
CID 173095705
2-(benzylamino)-2-methylheptanoic acid
CID 80557654
2-[2-[2-[2-(benzylamino)-1-[2-(2-hydroxyethoxy)ethoxy]tetradecan-2-yl]oxyethoxy]ethoxy]ethanol;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;hydrochloride
CID 173417720
3-(oxidoamino)-3-tridecylpentane-1,5-diol
CID 22561137
8-benzylpentadecan-8-ol
CID 13016086
3-(3-aminopropylamino)-3-heptadecylpentane-1,5-diol;dihydrofluoride
CID 161266865
N-(2-methyl-1-phenylpropan-2-yl)octadecan-1-amine
CID 19865267
3-(carboxymethyl)-3-[(4-octylphenyl)methylamino]pentanedioic acid
CID 58596464
1-N,1-N'-dibenzyloct-1-ene-1,1-diamine
CID 139931030
benzyl-(2-hydroxyethyl)-methyl-tetradecylazanium
CID 14068053
[(2R)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octyl] acetate
CID 102156455

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-3-undecylpentane-1,5-diol?
The IUPAC name of 3-(benzylamino)-3-undecylpentane-1,5-diol (CID 19864613) is 3-(benzylamino)-3-undecylpentane-1,5-diol.
What is the SMILES notation for 3-(benzylamino)-3-undecylpentane-1,5-diol?
The canonical SMILES for 3-(benzylamino)-3-undecylpentane-1,5-diol is CCCCCCCCCCCC(CCO)(CCO)NCc1ccccc1.
What is the InChIKey of 3-(benzylamino)-3-undecylpentane-1,5-diol?
The InChIKey is PLAZZXIJYLFMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO2/c1-2-3-4-5-6-7-8-9-13-16-23(17-19-25,18-20-26)24-21-22-14-11-10-12-15-22/h10-12,14-15,24-26H,2-9,13,16-21H2,1H3.
What are the key properties of 3-(benzylamino)-3-undecylpentane-1,5-diol?
3-(benzylamino)-3-undecylpentane-1,5-diol has a molecular weight of 363.59 g/mol, XLogP of 5.20, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-3-undecylpentane-1,5-diol is sourced from PubChem (CID 19864613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).