2-[(3-tert-butylphenoxy)methyl]-2,3-dihydro-1H-pyrrol-5-amine

C15H22N2O — CID 141386808

IUPAC2-[(3-tert-butylphenoxy)methyl]-2,3-dihydro-1H-pyrrol-5-amine
SMILESCC(C)(C)c1cccc(OCC2CC=C(N)N2)c1
InChIInChI=1S/C15H22N2O/c1-15(2,3)11-5-4-6-13(9-11)18-10-12-7-8-14(16)17-12/h4-6,8-9,12,17H,7,10,16H2,1-3H3
InChIKeyORECCRCBCNDACD-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.52
Rot. Bonds3

About 2-[(3-tert-butylphenoxy)methyl]-2,3-dihydro-1H-pyrrol-5-amine

2-[(3-tert-butylphenoxy)methyl]-2,3-dihydro-1H-pyrrol-5-amine (PubChem CID 141386808) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-[(3-tert-butylphenoxy)methyl]-2,3-dihydro-1H-pyrrol-5-amine.

Molecular Properties

Compound Name2-[(3-tert-butylphenoxy)methyl]-2,3-dihydro-1H-pyrrol-5-amine
PubChem CID141386808
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-[(3-tert-butylphenoxy)methyl]-2,3-dihydro-1H-pyrrol-5-amine
SMILESCC(C)(C)c1cccc(OCC2CC=C(N)N2)c1
InChIInChI=1S/C15H22N2O/c1-15(2,3)11-5-4-6-13(9-11)18-10-12-7-8-14(16)17-12/h4-6,8-9,12,17H,7,10,16H2,1-3H3
InChIKeyORECCRCBCNDACD-UHFFFAOYSA-N
XLogP2.52
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butylphenoxy)methyl]-2,3-dihydro-1H-pyrrol-5-amine?
The IUPAC name of 2-[(3-tert-butylphenoxy)methyl]-2,3-dihydro-1H-pyrrol-5-amine (CID 141386808) is 2-[(3-tert-butylphenoxy)methyl]-2,3-dihydro-1H-pyrrol-5-amine.
What is the SMILES notation for 2-[(3-tert-butylphenoxy)methyl]-2,3-dihydro-1H-pyrrol-5-amine?
The canonical SMILES for 2-[(3-tert-butylphenoxy)methyl]-2,3-dihydro-1H-pyrrol-5-amine is CC(C)(C)c1cccc(OCC2CC=C(N)N2)c1.
What is the InChIKey of 2-[(3-tert-butylphenoxy)methyl]-2,3-dihydro-1H-pyrrol-5-amine?
The InChIKey is ORECCRCBCNDACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-15(2,3)11-5-4-6-13(9-11)18-10-12-7-8-14(16)17-12/h4-6,8-9,12,17H,7,10,16H2,1-3H3.
What are the key properties of 2-[(3-tert-butylphenoxy)methyl]-2,3-dihydro-1H-pyrrol-5-amine?
2-[(3-tert-butylphenoxy)methyl]-2,3-dihydro-1H-pyrrol-5-amine has a molecular weight of 246.35 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butylphenoxy)methyl]-2,3-dihydro-1H-pyrrol-5-amine is sourced from PubChem (CID 141386808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).