N-[(1-dodecylpyrrol-3-yl)methyl]ethanamine

C19H36N2 — CID 66404098

IUPACN-[(1-dodecylpyrrol-3-yl)methyl]ethanamine
SMILESCCCCCCCCCCCCn1ccc(CNCC)c1
InChIInChI=1S/C19H36N2/c1-3-5-6-7-8-9-10-11-12-13-15-21-16-14-19(18-21)17-20-4-2/h14,16,18,20H,3-13,15,17H2,1-2H3
InChIKeyQSVIOGRXBUTMCR-UHFFFAOYSA-N
MW292.51 g/mol
LogP5.52
Rot. Bonds14

About N-[(1-dodecylpyrrol-3-yl)methyl]ethanamine

N-[(1-dodecylpyrrol-3-yl)methyl]ethanamine (PubChem CID 66404098) has the molecular formula C19H36N2 and a molecular weight of 292.51 g/mol. Its IUPAC name is N-[(1-dodecylpyrrol-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(1-dodecylpyrrol-3-yl)methyl]ethanamine
PubChem CID66404098
Molecular FormulaC19H36N2
Molecular Weight292.51 g/mol
Exact Mass292.29
IUPAC NameN-[(1-dodecylpyrrol-3-yl)methyl]ethanamine
SMILESCCCCCCCCCCCCn1ccc(CNCC)c1
InChIInChI=1S/C19H36N2/c1-3-5-6-7-8-9-10-11-12-13-15-21-16-14-19(18-21)17-20-4-2/h14,16,18,20H,3-13,15,17H2,1-2H3
InChIKeyQSVIOGRXBUTMCR-UHFFFAOYSA-N
XLogP5.52
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.51
LogP ≤ 55.52
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-[[1-(2-butoxyethyl)pyrrol-3-yl]methyl]ethanamine
CID 66405314
(1-heptylpyrrol-3-yl)methanol
CID 66399953
3-propyl-1-undecylpyrrole;hydrochloride
CID 175874758
1-dodecyl-3-propylpyrrole;formonitrile
CID 175849627
methanesulfonic acid;1-pentyl-3-propylpyrrole
CID 175874652
N-[(1-butylpyrrol-3-yl)methyl]-2-methoxyethanamine
CID 66406021
2-[3-(ethylaminomethyl)pyrrol-1-yl]-N,N-dimethylacetamide
CID 66405923
N-[[1-(3-methoxypropyl)pyrrol-3-yl]methyl]propan-1-amine
CID 66404929
1-[(1-propylpyrrol-3-yl)methylamino]propan-2-ol
CID 66398623
N-cyclopropyl-3-[3-(ethylaminomethyl)pyrrol-1-yl]propanamide
CID 66404307
N-[[1-(3-ethylsulfonylpropyl)pyrrol-3-yl]methyl]propan-1-amine
CID 66406766
3-butyl-1-nonylpyrrole;trifluoromethanesulfonic acid
CID 175875008

Frequently Asked Questions

What is the IUPAC name of N-[(1-dodecylpyrrol-3-yl)methyl]ethanamine?
The IUPAC name of N-[(1-dodecylpyrrol-3-yl)methyl]ethanamine (CID 66404098) is N-[(1-dodecylpyrrol-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(1-dodecylpyrrol-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(1-dodecylpyrrol-3-yl)methyl]ethanamine is CCCCCCCCCCCCn1ccc(CNCC)c1.
What is the InChIKey of N-[(1-dodecylpyrrol-3-yl)methyl]ethanamine?
The InChIKey is QSVIOGRXBUTMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2/c1-3-5-6-7-8-9-10-11-12-13-15-21-16-14-19(18-21)17-20-4-2/h14,16,18,20H,3-13,15,17H2,1-2H3.
What are the key properties of N-[(1-dodecylpyrrol-3-yl)methyl]ethanamine?
N-[(1-dodecylpyrrol-3-yl)methyl]ethanamine has a molecular weight of 292.51 g/mol, XLogP of 5.52, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-dodecylpyrrol-3-yl)methyl]ethanamine is sourced from PubChem (CID 66404098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).