N-(3H-pyrrol-5-ylmethyl)hexadecan-1-amine

C21H40N2 — CID 58291782

IUPACN-(3H-pyrrol-5-ylmethyl)hexadecan-1-amine
SMILESCCCCCCCCCCCCCCCCNCC1=CCC=N1
InChIInChI=1S/C21H40N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-20-21-17-16-19-23-21/h17,19,22H,2-16,18,20H2,1H3
InChIKeyYFRFMDULACNFON-UHFFFAOYSA-N
MW320.56 g/mol
LogP6.42
Rot. Bonds17

About N-(3H-pyrrol-5-ylmethyl)hexadecan-1-amine

N-(3H-pyrrol-5-ylmethyl)hexadecan-1-amine (PubChem CID 58291782) has the molecular formula C21H40N2 and a molecular weight of 320.56 g/mol. Its IUPAC name is N-(3H-pyrrol-5-ylmethyl)hexadecan-1-amine.

Molecular Properties

Compound NameN-(3H-pyrrol-5-ylmethyl)hexadecan-1-amine
PubChem CID58291782
Molecular FormulaC21H40N2
Molecular Weight320.56 g/mol
Exact Mass320.32
IUPAC NameN-(3H-pyrrol-5-ylmethyl)hexadecan-1-amine
SMILESCCCCCCCCCCCCCCCCNCC1=CCC=N1
InChIInChI=1S/C21H40N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-20-21-17-16-19-23-21/h17,19,22H,2-16,18,20H2,1H3
InChIKeyYFRFMDULACNFON-UHFFFAOYSA-N
XLogP6.42
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.56
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3H-pyrrol-5-ylmethyl)dodecan-1-amine
CID 58291781
N-(3H-pyrrol-5-ylmethyl)decan-1-amine
CID 58291783
(E)-N-[3-[(2Z)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]propyl]octadec-9-en-1-amine
CID 59858142
7-[(1E)-cyclodecen-1-yl]-1-methyl-3,4,5,8,9,10-hexahydro-2H-1,4,7-triazecin-7-ium
CID 66873298
1-(Cycloundecen-1-yl)-5-aza-1-azoniacycloundec-11-ene
CID 77159602
7-(Cyclodecen-1-yl)-1,2,3,4,5,8,9,10-octahydro-1,4,7-triazecin-7-ium
CID 77199805
1-(Cycloundecen-1-yl)-4-aza-1-azoniacycloundecene
CID 77274238
1-(Cycloundecen-1-yl)-5-aza-1-azoniacycloundecene
CID 77505506
5-(cyclononen-1-yl)-2,3,6,7,8,9-hexahydro-1H-1,5-diazonin-5-ium
CID 77723794
(6Z,9Z,28Z,31Z)-N-[3-(3H-pyrrol-5-yl)propyl]heptatriaconta-6,9,28,31-tetraen-19-amine
CID 117754039
(6Z,9Z,28Z,31Z)-N-[4-(3H-pyrrol-5-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine
CID 117754041
(6Z,9Z,28Z,31Z)-N-[2-(3H-pyrrol-5-yl)ethyl]heptatriaconta-6,9,28,31-tetraen-19-amine
CID 117754042

Frequently Asked Questions

What is the IUPAC name of N-(3H-pyrrol-5-ylmethyl)hexadecan-1-amine?
The IUPAC name of N-(3H-pyrrol-5-ylmethyl)hexadecan-1-amine (CID 58291782) is N-(3H-pyrrol-5-ylmethyl)hexadecan-1-amine.
What is the SMILES notation for N-(3H-pyrrol-5-ylmethyl)hexadecan-1-amine?
The canonical SMILES for N-(3H-pyrrol-5-ylmethyl)hexadecan-1-amine is CCCCCCCCCCCCCCCCNCC1=CCC=N1.
What is the InChIKey of N-(3H-pyrrol-5-ylmethyl)hexadecan-1-amine?
The InChIKey is YFRFMDULACNFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-20-21-17-16-19-23-21/h17,19,22H,2-16,18,20H2,1H3.
What are the key properties of N-(3H-pyrrol-5-ylmethyl)hexadecan-1-amine?
N-(3H-pyrrol-5-ylmethyl)hexadecan-1-amine has a molecular weight of 320.56 g/mol, XLogP of 6.42, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3H-pyrrol-5-ylmethyl)hexadecan-1-amine is sourced from PubChem (CID 58291782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).