4-(3-aminopropyl)-N-butyl-1H-pyrrol-2-amine

C11H21N3 — CID 57317933

IUPAC4-(3-aminopropyl)-N-butyl-1H-pyrrol-2-amine
SMILESCCCCNc1cc(CCCN)c[nH]1
InChIInChI=1S/C11H21N3/c1-2-3-7-13-11-8-10(9-14-11)5-4-6-12/h8-9,13-14H,2-7,12H2,1H3
InChIKeyMJRLYBJDKGPVGH-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.12
Rot. Bonds7

About 4-(3-aminopropyl)-N-butyl-1H-pyrrol-2-amine

4-(3-aminopropyl)-N-butyl-1H-pyrrol-2-amine (PubChem CID 57317933) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is 4-(3-aminopropyl)-N-butyl-1H-pyrrol-2-amine.

Molecular Properties

Compound Name4-(3-aminopropyl)-N-butyl-1H-pyrrol-2-amine
PubChem CID57317933
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC Name4-(3-aminopropyl)-N-butyl-1H-pyrrol-2-amine
SMILESCCCCNc1cc(CCCN)c[nH]1
InChIInChI=1S/C11H21N3/c1-2-3-7-13-11-8-10(9-14-11)5-4-6-12/h8-9,13-14H,2-7,12H2,1H3
InChIKeyMJRLYBJDKGPVGH-UHFFFAOYSA-N
XLogP2.12
TPSA53.84 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.12
H-Bond Donors ≤ 53
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 4-(3-aminopropyl)-N-butyl-1H-pyrrol-2-amine?
The IUPAC name of 4-(3-aminopropyl)-N-butyl-1H-pyrrol-2-amine (CID 57317933) is 4-(3-aminopropyl)-N-butyl-1H-pyrrol-2-amine.
What is the SMILES notation for 4-(3-aminopropyl)-N-butyl-1H-pyrrol-2-amine?
The canonical SMILES for 4-(3-aminopropyl)-N-butyl-1H-pyrrol-2-amine is CCCCNc1cc(CCCN)c[nH]1.
What is the InChIKey of 4-(3-aminopropyl)-N-butyl-1H-pyrrol-2-amine?
The InChIKey is MJRLYBJDKGPVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3/c1-2-3-7-13-11-8-10(9-14-11)5-4-6-12/h8-9,13-14H,2-7,12H2,1H3.
What are the key properties of 4-(3-aminopropyl)-N-butyl-1H-pyrrol-2-amine?
4-(3-aminopropyl)-N-butyl-1H-pyrrol-2-amine has a molecular weight of 195.31 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)-N-butyl-1H-pyrrol-2-amine is sourced from PubChem (CID 57317933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).