2-[(4-aminobutylamino)methyl]-4-chlorophenol

C11H17ClN2O — CID 60894703

IUPAC2-[(4-aminobutylamino)methyl]-4-chlorophenol
SMILESNCCCCNCc1cc(Cl)ccc1O
InChIInChI=1S/C11H17ClN2O/c12-10-3-4-11(15)9(7-10)8-14-6-2-1-5-13/h3-4,7,14-15H,1-2,5-6,8,13H2
InChIKeyWKNUUNHJOUVNNQ-UHFFFAOYSA-N
MW228.72 g/mol
LogP1.87
Rot. Bonds6

About 2-[(4-aminobutylamino)methyl]-4-chlorophenol

2-[(4-aminobutylamino)methyl]-4-chlorophenol (PubChem CID 60894703) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is 2-[(4-aminobutylamino)methyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[(4-aminobutylamino)methyl]-4-chlorophenol
PubChem CID60894703
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name2-[(4-aminobutylamino)methyl]-4-chlorophenol
SMILESNCCCCNCc1cc(Cl)ccc1O
InChIInChI=1S/C11H17ClN2O/c12-10-3-4-11(15)9(7-10)8-14-6-2-1-5-13/h3-4,7,14-15H,1-2,5-6,8,13H2
InChIKeyWKNUUNHJOUVNNQ-UHFFFAOYSA-N
XLogP1.87
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(butylaminomethyl)-4-chlorophenol;hydrochloride
CID 134107366
4-chloro-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenol
CID 139241738
2-[(3-aminopropylamino)methyl]-4-fluorophenol
CID 102672647
4-chloro-2-[(3-propan-2-yloxypropylamino)methyl]phenol
CID 28726847
3-[(5-chloro-2-hydroxyphenyl)methylamino]propanoic acid
CID 43139894
4-chloro-2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenol
CID 62636256
4-chloro-2-[(2-hydroxypropylamino)methyl]phenol
CID 43499358
4-chloro-2-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]phenol
CID 28679958
4-chloro-2-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]phenol
CID 60981639
4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenol
CID 115602928
2-[(2-aminoethylamino)methyl]-4-tert-butylphenol
CID 12761847
N-[(2,5-dichlorophenyl)methyl]-3-fluoropropan-1-amine
CID 115762676

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminobutylamino)methyl]-4-chlorophenol?
The IUPAC name of 2-[(4-aminobutylamino)methyl]-4-chlorophenol (CID 60894703) is 2-[(4-aminobutylamino)methyl]-4-chlorophenol.
What is the SMILES notation for 2-[(4-aminobutylamino)methyl]-4-chlorophenol?
The canonical SMILES for 2-[(4-aminobutylamino)methyl]-4-chlorophenol is NCCCCNCc1cc(Cl)ccc1O.
What is the InChIKey of 2-[(4-aminobutylamino)methyl]-4-chlorophenol?
The InChIKey is WKNUUNHJOUVNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O/c12-10-3-4-11(15)9(7-10)8-14-6-2-1-5-13/h3-4,7,14-15H,1-2,5-6,8,13H2.
What are the key properties of 2-[(4-aminobutylamino)methyl]-4-chlorophenol?
2-[(4-aminobutylamino)methyl]-4-chlorophenol has a molecular weight of 228.72 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminobutylamino)methyl]-4-chlorophenol is sourced from PubChem (CID 60894703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).