3-ethynyl-N-[(1-propylpyrrol-2-yl)methyl]aniline

C16H18N2 — CID 66410687

IUPAC3-ethynyl-N-[(1-propylpyrrol-2-yl)methyl]aniline
SMILESC#Cc1cccc(NCc2cccn2CCC)c1
InChIInChI=1S/C16H18N2/c1-3-10-18-11-6-9-16(18)13-17-15-8-5-7-14(4-2)12-15/h2,5-9,11-12,17H,3,10,13H2,1H3
InChIKeyBEEWVCUQXGAVQV-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.49
Rot. Bonds5

About 3-ethynyl-N-[(1-propylpyrrol-2-yl)methyl]aniline

3-ethynyl-N-[(1-propylpyrrol-2-yl)methyl]aniline (PubChem CID 66410687) has the molecular formula C16H18N2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-ethynyl-N-[(1-propylpyrrol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-ethynyl-N-[(1-propylpyrrol-2-yl)methyl]aniline
PubChem CID66410687
Molecular FormulaC16H18N2
Molecular Weight238.33 g/mol
Exact Mass238.15
IUPAC Name3-ethynyl-N-[(1-propylpyrrol-2-yl)methyl]aniline
SMILESC#Cc1cccc(NCc2cccn2CCC)c1
InChIInChI=1S/C16H18N2/c1-3-10-18-11-6-9-16(18)13-17-15-8-5-7-14(4-2)12-15/h2,5-9,11-12,17H,3,10,13H2,1H3
InChIKeyBEEWVCUQXGAVQV-UHFFFAOYSA-N
XLogP3.49
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(methoxymethyl)-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66411319
N-[(1-propylpyrrol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 66411725
methyl 3-[(1-propylpyrrol-2-yl)methylamino]benzoate
CID 66411900
N-methyl-3-[(1-propylpyrrol-2-yl)methylamino]benzamide
CID 66412863
2-chloro-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile
CID 66411132
4-methoxy-3-methyl-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66411382
4-(difluoromethylsulfanyl)-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66412293
2-[4-[(1-propylpyrrol-2-yl)methylamino]phenoxy]acetonitrile
CID 66410713
1-methyl-N-[(1-propylpyrrol-2-yl)methyl]pyrazol-4-amine
CID 66411903
4-ethoxy-3-methoxy-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66410561
3-ethynyl-N-pentylaniline
CID 28564079
4-pentyl-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66413662

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The IUPAC name of 3-ethynyl-N-[(1-propylpyrrol-2-yl)methyl]aniline (CID 66410687) is 3-ethynyl-N-[(1-propylpyrrol-2-yl)methyl]aniline.
What is the SMILES notation for 3-ethynyl-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The canonical SMILES for 3-ethynyl-N-[(1-propylpyrrol-2-yl)methyl]aniline is C#Cc1cccc(NCc2cccn2CCC)c1.
What is the InChIKey of 3-ethynyl-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The InChIKey is BEEWVCUQXGAVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2/c1-3-10-18-11-6-9-16(18)13-17-15-8-5-7-14(4-2)12-15/h2,5-9,11-12,17H,3,10,13H2,1H3.
What are the key properties of 3-ethynyl-N-[(1-propylpyrrol-2-yl)methyl]aniline?
3-ethynyl-N-[(1-propylpyrrol-2-yl)methyl]aniline has a molecular weight of 238.33 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-[(1-propylpyrrol-2-yl)methyl]aniline is sourced from PubChem (CID 66410687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).