N-(3H-pyrrol-2-ylmethyl)but-3-en-1-amine

C9H14N2 — CID 130382602

IUPACN-(3H-pyrrol-2-ylmethyl)but-3-en-1-amine
SMILESC=CCCNCC1=NC=CC1
InChIInChI=1S/C9H14N2/c1-2-3-6-10-8-9-5-4-7-11-9/h2,4,7,10H,1,3,5-6,8H2
InChIKeyPUNINCYEDMMOTL-UHFFFAOYSA-N
MW150.22 g/mol
LogP1.51
Rot. Bonds5

About N-(3H-pyrrol-2-ylmethyl)but-3-en-1-amine

N-(3H-pyrrol-2-ylmethyl)but-3-en-1-amine (PubChem CID 130382602) has the molecular formula C9H14N2 and a molecular weight of 150.22 g/mol. Its IUPAC name is N-(3H-pyrrol-2-ylmethyl)but-3-en-1-amine.

Molecular Properties

Compound NameN-(3H-pyrrol-2-ylmethyl)but-3-en-1-amine
PubChem CID130382602
Molecular FormulaC9H14N2
Molecular Weight150.22 g/mol
Exact Mass150.12
IUPAC NameN-(3H-pyrrol-2-ylmethyl)but-3-en-1-amine
SMILESC=CCCNCC1=NC=CC1
InChIInChI=1S/C9H14N2/c1-2-3-6-10-8-9-5-4-7-11-9/h2,4,7,10H,1,3,5-6,8H2
InChIKeyPUNINCYEDMMOTL-UHFFFAOYSA-N
XLogP1.51
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3H-pyrrol-2-ylmethyl)but-3-en-1-amine?
The IUPAC name of N-(3H-pyrrol-2-ylmethyl)but-3-en-1-amine (CID 130382602) is N-(3H-pyrrol-2-ylmethyl)but-3-en-1-amine.
What is the SMILES notation for N-(3H-pyrrol-2-ylmethyl)but-3-en-1-amine?
The canonical SMILES for N-(3H-pyrrol-2-ylmethyl)but-3-en-1-amine is C=CCCNCC1=NC=CC1.
What is the InChIKey of N-(3H-pyrrol-2-ylmethyl)but-3-en-1-amine?
The InChIKey is PUNINCYEDMMOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2/c1-2-3-6-10-8-9-5-4-7-11-9/h2,4,7,10H,1,3,5-6,8H2.
What are the key properties of N-(3H-pyrrol-2-ylmethyl)but-3-en-1-amine?
N-(3H-pyrrol-2-ylmethyl)but-3-en-1-amine has a molecular weight of 150.22 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3H-pyrrol-2-ylmethyl)but-3-en-1-amine is sourced from PubChem (CID 130382602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).