N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]pentadecan-1-amine;hydrochloride

C23H50ClN3 — CID 45265745

IUPACN-[[1-(2-aminoethyl)piperidin-4-yl]methyl]pentadecan-1-amine;hydrochloride
SMILESCCCCCCCCCCCCCCCNCC1CCN(CCN)CC1.Cl
InChIInChI=1S/C23H49N3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25-22-23-15-19-26(20-16-23)21-17-24;/h23,25H,2-22,24H2,1H3;1H
InChIKeyNEJJERUNZVZABQ-UHFFFAOYSA-N
MW404.13 g/mol
LogP5.76
Rot. Bonds18

About N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]pentadecan-1-amine;hydrochloride

N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]pentadecan-1-amine;hydrochloride (PubChem CID 45265745) has the molecular formula C23H50ClN3 and a molecular weight of 404.13 g/mol. Its IUPAC name is N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]pentadecan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[1-(2-aminoethyl)piperidin-4-yl]methyl]pentadecan-1-amine;hydrochloride
PubChem CID45265745
Molecular FormulaC23H50ClN3
Molecular Weight404.13 g/mol
Exact Mass403.37
IUPAC NameN-[[1-(2-aminoethyl)piperidin-4-yl]methyl]pentadecan-1-amine;hydrochloride
SMILESCCCCCCCCCCCCCCCNCC1CCN(CCN)CC1.Cl
InChIInChI=1S/C23H49N3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25-22-23-15-19-26(20-16-23)21-17-24;/h23,25H,2-22,24H2,1H3;1H
InChIKeyNEJJERUNZVZABQ-UHFFFAOYSA-N
XLogP5.76
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.13
LogP ≤ 55.76
H-Bond Donors ≤ 52
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 N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]pentadecan-1-amine;hydrochloride?
The IUPAC name of N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]pentadecan-1-amine;hydrochloride (CID 45265745) is N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]pentadecan-1-amine;hydrochloride.
What is the SMILES notation for N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]pentadecan-1-amine;hydrochloride?
The canonical SMILES for N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]pentadecan-1-amine;hydrochloride is CCCCCCCCCCCCCCCNCC1CCN(CCN)CC1.Cl.
What is the InChIKey of N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]pentadecan-1-amine;hydrochloride?
The InChIKey is NEJJERUNZVZABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49N3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25-22-23-15-19-26(20-16-23)21-17-24;/h23,25H,2-22,24H2,1H3;1H.
What are the key properties of N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]pentadecan-1-amine;hydrochloride?
N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]pentadecan-1-amine;hydrochloride has a molecular weight of 404.13 g/mol, XLogP of 5.76, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]pentadecan-1-amine;hydrochloride is sourced from PubChem (CID 45265745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).