2-[[5-(aminomethyl)-1-methylpyrrol-2-yl]methylamino]phenol

C13H17N3O — CID 105489855

IUPAC2-[[5-(aminomethyl)-1-methylpyrrol-2-yl]methylamino]phenol
SMILESCn1c(CN)ccc1CNc1ccccc1O
InChIInChI=1S/C13H17N3O/c1-16-10(8-14)6-7-11(16)9-15-12-4-2-3-5-13(12)17/h2-7,15,17H,8-9,14H2,1H3
InChIKeyIMWZZLMYCYXNMC-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.80
Rot. Bonds4

About 2-[[5-(aminomethyl)-1-methylpyrrol-2-yl]methylamino]phenol

2-[[5-(aminomethyl)-1-methylpyrrol-2-yl]methylamino]phenol (PubChem CID 105489855) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-1-methylpyrrol-2-yl]methylamino]phenol.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-1-methylpyrrol-2-yl]methylamino]phenol
PubChem CID105489855
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-[[5-(aminomethyl)-1-methylpyrrol-2-yl]methylamino]phenol
SMILESCn1c(CN)ccc1CNc1ccccc1O
InChIInChI=1S/C13H17N3O/c1-16-10(8-14)6-7-11(16)9-15-12-4-2-3-5-13(12)17/h2-7,15,17H,8-9,14H2,1H3
InChIKeyIMWZZLMYCYXNMC-UHFFFAOYSA-N
XLogP1.80
TPSA63.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-1-methylpyrrol-2-yl]methylamino]phenol?
The IUPAC name of 2-[[5-(aminomethyl)-1-methylpyrrol-2-yl]methylamino]phenol (CID 105489855) is 2-[[5-(aminomethyl)-1-methylpyrrol-2-yl]methylamino]phenol.
What is the SMILES notation for 2-[[5-(aminomethyl)-1-methylpyrrol-2-yl]methylamino]phenol?
The canonical SMILES for 2-[[5-(aminomethyl)-1-methylpyrrol-2-yl]methylamino]phenol is Cn1c(CN)ccc1CNc1ccccc1O.
What is the InChIKey of 2-[[5-(aminomethyl)-1-methylpyrrol-2-yl]methylamino]phenol?
The InChIKey is IMWZZLMYCYXNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-16-10(8-14)6-7-11(16)9-15-12-4-2-3-5-13(12)17/h2-7,15,17H,8-9,14H2,1H3.
What are the key properties of 2-[[5-(aminomethyl)-1-methylpyrrol-2-yl]methylamino]phenol?
2-[[5-(aminomethyl)-1-methylpyrrol-2-yl]methylamino]phenol has a molecular weight of 231.30 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(aminomethyl)-1-methylpyrrol-2-yl]methylamino]phenol is sourced from PubChem (CID 105489855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).