N-[(4-ethylphenyl)-(1H-pyrrol-2-yl)methyl]propan-1-amine

C16H22N2 — CID 112742707

IUPACN-[(4-ethylphenyl)-(1H-pyrrol-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(CC)cc1)c1ccc[nH]1
InChIInChI=1S/C16H22N2/c1-3-11-18-16(15-6-5-12-17-15)14-9-7-13(4-2)8-10-14/h5-10,12,16-18H,3-4,11H2,1-2H3
InChIKeyCHKNMIFRAVIXGQ-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.67
Rot. Bonds6

About N-[(4-ethylphenyl)-(1H-pyrrol-2-yl)methyl]propan-1-amine

N-[(4-ethylphenyl)-(1H-pyrrol-2-yl)methyl]propan-1-amine (PubChem CID 112742707) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is N-[(4-ethylphenyl)-(1H-pyrrol-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-ethylphenyl)-(1H-pyrrol-2-yl)methyl]propan-1-amine
PubChem CID112742707
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC NameN-[(4-ethylphenyl)-(1H-pyrrol-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(CC)cc1)c1ccc[nH]1
InChIInChI=1S/C16H22N2/c1-3-11-18-16(15-6-5-12-17-15)14-9-7-13(4-2)8-10-14/h5-10,12,16-18H,3-4,11H2,1-2H3
InChIKeyCHKNMIFRAVIXGQ-UHFFFAOYSA-N
XLogP3.67
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)-(1H-pyrrol-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-ethylphenyl)-(1H-pyrrol-2-yl)methyl]propan-1-amine (CID 112742707) is N-[(4-ethylphenyl)-(1H-pyrrol-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-ethylphenyl)-(1H-pyrrol-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-ethylphenyl)-(1H-pyrrol-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(CC)cc1)c1ccc[nH]1.
What is the InChIKey of N-[(4-ethylphenyl)-(1H-pyrrol-2-yl)methyl]propan-1-amine?
The InChIKey is CHKNMIFRAVIXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-3-11-18-16(15-6-5-12-17-15)14-9-7-13(4-2)8-10-14/h5-10,12,16-18H,3-4,11H2,1-2H3.
What are the key properties of N-[(4-ethylphenyl)-(1H-pyrrol-2-yl)methyl]propan-1-amine?
N-[(4-ethylphenyl)-(1H-pyrrol-2-yl)methyl]propan-1-amine has a molecular weight of 242.37 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)-(1H-pyrrol-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 112742707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).