2-[1-[2-(aminomethyl)pyrrolidin-1-yl]propyl]-4-bromophenol

C14H21BrN2O — CID 113284186

IUPAC2-[1-[2-(aminomethyl)pyrrolidin-1-yl]propyl]-4-bromophenol
SMILESCCC(c1cc(Br)ccc1O)N1CCCC1CN
InChIInChI=1S/C14H21BrN2O/c1-2-13(17-7-3-4-11(17)9-16)12-8-10(15)5-6-14(12)18/h5-6,8,11,13,18H,2-4,7,9,16H2,1H3
InChIKeyBXNIIPLYTYLNRQ-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.03
Rot. Bonds4

About 2-[1-[2-(aminomethyl)pyrrolidin-1-yl]propyl]-4-bromophenol

2-[1-[2-(aminomethyl)pyrrolidin-1-yl]propyl]-4-bromophenol (PubChem CID 113284186) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 2-[1-[2-(aminomethyl)pyrrolidin-1-yl]propyl]-4-bromophenol.

Molecular Properties

Compound Name2-[1-[2-(aminomethyl)pyrrolidin-1-yl]propyl]-4-bromophenol
PubChem CID113284186
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name2-[1-[2-(aminomethyl)pyrrolidin-1-yl]propyl]-4-bromophenol
SMILESCCC(c1cc(Br)ccc1O)N1CCCC1CN
InChIInChI=1S/C14H21BrN2O/c1-2-13(17-7-3-4-11(17)9-16)12-8-10(15)5-6-14(12)18/h5-6,8,11,13,18H,2-4,7,9,16H2,1H3
InChIKeyBXNIIPLYTYLNRQ-UHFFFAOYSA-N
XLogP3.03
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[1-[2-(aminomethyl)pyrrolidin-1-yl]propyl]-4-bromophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(1-phenylpropyl)pyrrolidin-2-yl]methanamine
CID 115311606
2-[1-(4-amino-3-methylpiperidin-1-yl)propyl]-4-bromophenol
CID 79879842
[1-[1-(2-fluorophenyl)propyl]piperidin-2-yl]methanamine
CID 112679200
[1-(1-thiophen-2-ylpropyl)pyrrolidin-2-yl]methanamine
CID 115311578
4-bromo-2-[1-(4-ethylazepan-1-yl)ethyl]phenol
CID 82981102
4-[1-[2-(aminomethyl)pyrrolidin-1-yl]ethyl]-2-methoxyphenol
CID 113284221
4-bromo-2-[1-[[(1S)-1-cyclopentylethyl]amino]propyl]phenol
CID 81386831
1-[1-(5-bromo-2-ethoxyphenyl)propyl]pyrrolidine-2-carboxylic acid
CID 4308796
4-bromo-2-(1-pyrrolidin-1-ylethyl)phenol
CID 82974943
2-(4-bromo-2-fluorophenyl)-2-(2-propylpiperidin-1-yl)ethanamine
CID 83052540
2-[1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propyl]phenol
CID 82981782
2-[(1R)-1-amino-2-methylbutyl]-4-bromophenol;hydrochloride
CID 171198644

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(aminomethyl)pyrrolidin-1-yl]propyl]-4-bromophenol?
The IUPAC name of 2-[1-[2-(aminomethyl)pyrrolidin-1-yl]propyl]-4-bromophenol (CID 113284186) is 2-[1-[2-(aminomethyl)pyrrolidin-1-yl]propyl]-4-bromophenol.
What is the SMILES notation for 2-[1-[2-(aminomethyl)pyrrolidin-1-yl]propyl]-4-bromophenol?
The canonical SMILES for 2-[1-[2-(aminomethyl)pyrrolidin-1-yl]propyl]-4-bromophenol is CCC(c1cc(Br)ccc1O)N1CCCC1CN.
What is the InChIKey of 2-[1-[2-(aminomethyl)pyrrolidin-1-yl]propyl]-4-bromophenol?
The InChIKey is BXNIIPLYTYLNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-2-13(17-7-3-4-11(17)9-16)12-8-10(15)5-6-14(12)18/h5-6,8,11,13,18H,2-4,7,9,16H2,1H3.
What are the key properties of 2-[1-[2-(aminomethyl)pyrrolidin-1-yl]propyl]-4-bromophenol?
2-[1-[2-(aminomethyl)pyrrolidin-1-yl]propyl]-4-bromophenol has a molecular weight of 313.24 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(aminomethyl)pyrrolidin-1-yl]propyl]-4-bromophenol is sourced from PubChem (CID 113284186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).