4-[[propyl(pyrrolidin-3-yl)amino]methyl]benzene-1,2-diol

C14H22N2O2 — CID 55204580

IUPAC4-[[propyl(pyrrolidin-3-yl)amino]methyl]benzene-1,2-diol
SMILESCCCN(Cc1ccc(O)c(O)c1)C1CCNC1
InChIInChI=1S/C14H22N2O2/c1-2-7-16(12-5-6-15-9-12)10-11-3-4-13(17)14(18)8-11/h3-4,8,12,15,17-18H,2,5-7,9-10H2,1H3
InChIKeyBHNSRYMJELENDP-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.67
Rot. Bonds5

About 4-[[propyl(pyrrolidin-3-yl)amino]methyl]benzene-1,2-diol

4-[[propyl(pyrrolidin-3-yl)amino]methyl]benzene-1,2-diol (PubChem CID 55204580) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-[[propyl(pyrrolidin-3-yl)amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[propyl(pyrrolidin-3-yl)amino]methyl]benzene-1,2-diol
PubChem CID55204580
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name4-[[propyl(pyrrolidin-3-yl)amino]methyl]benzene-1,2-diol
SMILESCCCN(Cc1ccc(O)c(O)c1)C1CCNC1
InChIInChI=1S/C14H22N2O2/c1-2-7-16(12-5-6-15-9-12)10-11-3-4-13(17)14(18)8-11/h3-4,8,12,15,17-18H,2,5-7,9-10H2,1H3
InChIKeyBHNSRYMJELENDP-UHFFFAOYSA-N
XLogP1.67
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[[propyl(pyrrolidin-3-yl)amino]methyl]phenol
CID 63301041
N-[(3,4-dibromophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 113499913
N-[(4-methylphenyl)methyl]-N-propylpyrrolidin-3-amine
CID 63300569
N-[(3,4-difluorophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride
CID 119921462
2-methoxy-5-[[piperidin-3-yl(propyl)amino]methyl]phenol
CID 63637767
N-[(4-bromo-3-fluorophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 81436109
N-benzyl-N-propylpyrrolidin-3-amine;hydrochloride
CID 119921759
4-[[ethyl(pyrrolidin-3-yl)amino]methyl]-2-methoxyphenol
CID 55204759
5-[[ethyl(pyrrolidin-3-yl)amino]methyl]-2-methoxyphenol
CID 55204949
N-[(3-propoxyphenyl)methyl]-N-propylpyrrolidin-3-amine
CID 63300619
4-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenol
CID 63299452
N-butyl-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine
CID 69061911

Frequently Asked Questions

What is the IUPAC name of 4-[[propyl(pyrrolidin-3-yl)amino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[propyl(pyrrolidin-3-yl)amino]methyl]benzene-1,2-diol (CID 55204580) is 4-[[propyl(pyrrolidin-3-yl)amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[propyl(pyrrolidin-3-yl)amino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[propyl(pyrrolidin-3-yl)amino]methyl]benzene-1,2-diol is CCCN(Cc1ccc(O)c(O)c1)C1CCNC1.
What is the InChIKey of 4-[[propyl(pyrrolidin-3-yl)amino]methyl]benzene-1,2-diol?
The InChIKey is BHNSRYMJELENDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-2-7-16(12-5-6-15-9-12)10-11-3-4-13(17)14(18)8-11/h3-4,8,12,15,17-18H,2,5-7,9-10H2,1H3.
What are the key properties of 4-[[propyl(pyrrolidin-3-yl)amino]methyl]benzene-1,2-diol?
4-[[propyl(pyrrolidin-3-yl)amino]methyl]benzene-1,2-diol has a molecular weight of 250.34 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[propyl(pyrrolidin-3-yl)amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 55204580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).