2-(butylaminomethyl)-4-chlorophenol;hydrochloride

C11H17Cl2NO — CID 134107366

IUPAC2-(butylaminomethyl)-4-chlorophenol;hydrochloride
SMILESCCCCNCc1cc(Cl)ccc1O.Cl
InChIInChI=1S/C11H16ClNO.ClH/c1-2-3-6-13-8-9-7-10(12)4-5-11(9)14;/h4-5,7,13-14H,2-3,6,8H2,1H3;1H
InChIKeyMDXXHMGIBZVBEM-UHFFFAOYSA-N
MW250.17 g/mol
LogP3.36
Rot. Bonds5

About 2-(butylaminomethyl)-4-chlorophenol;hydrochloride

2-(butylaminomethyl)-4-chlorophenol;hydrochloride (PubChem CID 134107366) has the molecular formula C11H17Cl2NO and a molecular weight of 250.17 g/mol. Its IUPAC name is 2-(butylaminomethyl)-4-chlorophenol;hydrochloride.

Molecular Properties

Compound Name2-(butylaminomethyl)-4-chlorophenol;hydrochloride
PubChem CID134107366
Molecular FormulaC11H17Cl2NO
Molecular Weight250.17 g/mol
Exact Mass249.07
IUPAC Name2-(butylaminomethyl)-4-chlorophenol;hydrochloride
SMILESCCCCNCc1cc(Cl)ccc1O.Cl
InChIInChI=1S/C11H16ClNO.ClH/c1-2-3-6-13-8-9-7-10(12)4-5-11(9)14;/h4-5,7,13-14H,2-3,6,8H2,1H3;1H
InChIKeyMDXXHMGIBZVBEM-UHFFFAOYSA-N
XLogP3.36
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(4-aminobutylamino)methyl]-4-chlorophenol
CID 60894703
4-chloro-2-[(3-propan-2-yloxypropylamino)methyl]phenol
CID 28726847
4-chloro-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenol
CID 139241738
N-[(2-butyl-4-chlorophenyl)methyl]propan-1-amine
CID 106659194
N-[(2,4-dichlorophenyl)methyl]pentan-1-amine
CID 4716694
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
N-[(2,4-dichlorophenyl)methyl]decan-1-amine
CID 20562210
N-[(2,4-dichlorophenyl)methyl]octadecan-1-amine
CID 20562206
4-chloro-2-[(2,2-dimethylbutylamino)methyl]phenol
CID 103460689
4-chloro-2-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]phenol
CID 60981639

Frequently Asked Questions

What is the IUPAC name of 2-(butylaminomethyl)-4-chlorophenol;hydrochloride?
The IUPAC name of 2-(butylaminomethyl)-4-chlorophenol;hydrochloride (CID 134107366) is 2-(butylaminomethyl)-4-chlorophenol;hydrochloride.
What is the SMILES notation for 2-(butylaminomethyl)-4-chlorophenol;hydrochloride?
The canonical SMILES for 2-(butylaminomethyl)-4-chlorophenol;hydrochloride is CCCCNCc1cc(Cl)ccc1O.Cl.
What is the InChIKey of 2-(butylaminomethyl)-4-chlorophenol;hydrochloride?
The InChIKey is MDXXHMGIBZVBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO.ClH/c1-2-3-6-13-8-9-7-10(12)4-5-11(9)14;/h4-5,7,13-14H,2-3,6,8H2,1H3;1H.
What are the key properties of 2-(butylaminomethyl)-4-chlorophenol;hydrochloride?
2-(butylaminomethyl)-4-chlorophenol;hydrochloride has a molecular weight of 250.17 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylaminomethyl)-4-chlorophenol;hydrochloride is sourced from PubChem (CID 134107366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).