N-[(1-phenylpyrrol-2-yl)methyl]butan-1-amine

C15H20N2 — CID 2059076

IUPACN-[(1-phenylpyrrol-2-yl)methyl]butan-1-amine
SMILESCCCCNCc1cccn1-c1ccccc1
InChIInChI=1S/C15H20N2/c1-2-3-11-16-13-15-10-7-12-17(15)14-8-5-4-6-9-14/h4-10,12,16H,2-3,11,13H2,1H3
InChIKeyOEXNNNBNBYYUKQ-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.37
Rot. Bonds6

About N-[(1-phenylpyrrol-2-yl)methyl]butan-1-amine

N-[(1-phenylpyrrol-2-yl)methyl]butan-1-amine (PubChem CID 2059076) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is N-[(1-phenylpyrrol-2-yl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(1-phenylpyrrol-2-yl)methyl]butan-1-amine
PubChem CID2059076
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC NameN-[(1-phenylpyrrol-2-yl)methyl]butan-1-amine
SMILESCCCCNCc1cccn1-c1ccccc1
InChIInChI=1S/C15H20N2/c1-2-3-11-16-13-15-10-7-12-17(15)14-8-5-4-6-9-14/h4-10,12,16H,2-3,11,13H2,1H3
InChIKeyOEXNNNBNBYYUKQ-UHFFFAOYSA-N
XLogP3.37
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.37
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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Frequently Asked Questions

What is the IUPAC name of N-[(1-phenylpyrrol-2-yl)methyl]butan-1-amine?
The IUPAC name of N-[(1-phenylpyrrol-2-yl)methyl]butan-1-amine (CID 2059076) is N-[(1-phenylpyrrol-2-yl)methyl]butan-1-amine.
What is the SMILES notation for N-[(1-phenylpyrrol-2-yl)methyl]butan-1-amine?
The canonical SMILES for N-[(1-phenylpyrrol-2-yl)methyl]butan-1-amine is CCCCNCc1cccn1-c1ccccc1.
What is the InChIKey of N-[(1-phenylpyrrol-2-yl)methyl]butan-1-amine?
The InChIKey is OEXNNNBNBYYUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2/c1-2-3-11-16-13-15-10-7-12-17(15)14-8-5-4-6-9-14/h4-10,12,16H,2-3,11,13H2,1H3.
What are the key properties of N-[(1-phenylpyrrol-2-yl)methyl]butan-1-amine?
N-[(1-phenylpyrrol-2-yl)methyl]butan-1-amine has a molecular weight of 228.34 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-phenylpyrrol-2-yl)methyl]butan-1-amine is sourced from PubChem (CID 2059076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).