2-[(2,5-diaminophenyl)methylamino]butan-1-ol;hydrochloride

C11H20ClN3O — CID 22662430

IUPAC2-[(2,5-diaminophenyl)methylamino]butan-1-ol;hydrochloride
SMILESCCC(CO)NCc1cc(N)ccc1N.Cl
InChIInChI=1S/C11H19N3O.ClH/c1-2-10(7-15)14-6-8-5-9(12)3-4-11(8)13;/h3-5,10,14-15H,2,6-7,12-13H2,1H3;1H
InChIKeyIVWRJHFWOVFIDN-UHFFFAOYSA-N
MW245.75 g/mol
LogP1.13
Rot. Bonds5

About 2-[(2,5-diaminophenyl)methylamino]butan-1-ol;hydrochloride

2-[(2,5-diaminophenyl)methylamino]butan-1-ol;hydrochloride (PubChem CID 22662430) has the molecular formula C11H20ClN3O and a molecular weight of 245.75 g/mol. Its IUPAC name is 2-[(2,5-diaminophenyl)methylamino]butan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-[(2,5-diaminophenyl)methylamino]butan-1-ol;hydrochloride
PubChem CID22662430
Molecular FormulaC11H20ClN3O
Molecular Weight245.75 g/mol
Exact Mass245.13
IUPAC Name2-[(2,5-diaminophenyl)methylamino]butan-1-ol;hydrochloride
SMILESCCC(CO)NCc1cc(N)ccc1N.Cl
InChIInChI=1S/C11H19N3O.ClH/c1-2-10(7-15)14-6-8-5-9(12)3-4-11(8)13;/h3-5,10,14-15H,2,6-7,12-13H2,1H3;1H
InChIKeyIVWRJHFWOVFIDN-UHFFFAOYSA-N
XLogP1.13
TPSA84.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenol
CID 15278079
2-[(2-aminophenyl)methylamino]propane-1,3-diol
CID 66417695
N-[(2,5-diaminophenyl)methyl]acetamide;dihydrochloride
CID 18415482
(2R)-2-[(2,5-dichlorophenyl)methylamino]butan-1-ol
CID 96919096
(2R)-2-[(5-chloro-2-fluorophenyl)methylamino]butan-1-ol
CID 96910013
2-[(5-phenylfuran-2-yl)methylamino]butan-1-ol;hydrochloride
CID 6463695
3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide
CID 102664053
(2S)-2-[(4-bromo-2-fluorophenyl)methylamino]butan-1-ol
CID 51863621
(2S)-2-[(3-chloro-2-fluorophenyl)methylamino]butan-1-ol
CID 96910008
(2R)-2-(naphthalen-1-ylmethylamino)butan-1-ol
CID 918808
(2R)-2-[(2,4,5-trimethoxyphenyl)methylamino]butan-1-ol
CID 40726834
3-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide
CID 43499793

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-diaminophenyl)methylamino]butan-1-ol;hydrochloride?
The IUPAC name of 2-[(2,5-diaminophenyl)methylamino]butan-1-ol;hydrochloride (CID 22662430) is 2-[(2,5-diaminophenyl)methylamino]butan-1-ol;hydrochloride.
What is the SMILES notation for 2-[(2,5-diaminophenyl)methylamino]butan-1-ol;hydrochloride?
The canonical SMILES for 2-[(2,5-diaminophenyl)methylamino]butan-1-ol;hydrochloride is CCC(CO)NCc1cc(N)ccc1N.Cl.
What is the InChIKey of 2-[(2,5-diaminophenyl)methylamino]butan-1-ol;hydrochloride?
The InChIKey is IVWRJHFWOVFIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O.ClH/c1-2-10(7-15)14-6-8-5-9(12)3-4-11(8)13;/h3-5,10,14-15H,2,6-7,12-13H2,1H3;1H.
What are the key properties of 2-[(2,5-diaminophenyl)methylamino]butan-1-ol;hydrochloride?
2-[(2,5-diaminophenyl)methylamino]butan-1-ol;hydrochloride has a molecular weight of 245.75 g/mol, XLogP of 1.13, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-diaminophenyl)methylamino]butan-1-ol;hydrochloride is sourced from PubChem (CID 22662430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).