4-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diamine;hydrochloride

C12H20ClN3O — CID 22328123

IUPAC4-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diamine;hydrochloride
SMILESCl.Nc1ccc(CNCC2CCCO2)c(N)c1
InChIInChI=1S/C12H19N3O.ClH/c13-10-4-3-9(12(14)6-10)7-15-8-11-2-1-5-16-11;/h3-4,6,11,15H,1-2,5,7-8,13-14H2;1H
InChIKeyVODFRLFHLCCMHN-UHFFFAOYSA-N
MW257.76 g/mol
LogP1.54
Rot. Bonds4

About 4-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diamine;hydrochloride

4-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diamine;hydrochloride (PubChem CID 22328123) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 4-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diamine;hydrochloride.

Molecular Properties

Compound Name4-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diamine;hydrochloride
PubChem CID22328123
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name4-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diamine;hydrochloride
SMILESCl.Nc1ccc(CNCC2CCCO2)c(N)c1
InChIInChI=1S/C12H19N3O.ClH/c13-10-4-3-9(12(14)6-10)7-15-8-11-2-1-5-16-11;/h3-4,6,11,15H,1-2,5,7-8,13-14H2;1H
InChIKeyVODFRLFHLCCMHN-UHFFFAOYSA-N
XLogP1.54
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromo-4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 81495268
N-[(2-bromo-4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43199306
N-[(2,5-dibromophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 114369310
2,6-dichloro-4-[(oxolan-2-ylmethylamino)methyl]aniline
CID 82833111
N-[(2-fluoro-5-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 62515858
2-[(oxolan-2-ylmethylamino)methyl]benzenesulfonamide
CID 68614900
3-fluoro-4-[(oxolan-2-ylmethylamino)methyl]benzonitrile
CID 43199304
N-[(4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 16807190
N-[(2,3-dichlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7458212
N-[(3,4-dichlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7324570
4-amino-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 723405
N-[(5-methyl-1-benzofuran-2-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 55013130

Frequently Asked Questions

What is the IUPAC name of 4-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diamine;hydrochloride?
The IUPAC name of 4-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diamine;hydrochloride (CID 22328123) is 4-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diamine;hydrochloride.
What is the SMILES notation for 4-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diamine;hydrochloride?
The canonical SMILES for 4-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diamine;hydrochloride is Cl.Nc1ccc(CNCC2CCCO2)c(N)c1.
What is the InChIKey of 4-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diamine;hydrochloride?
The InChIKey is VODFRLFHLCCMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O.ClH/c13-10-4-3-9(12(14)6-10)7-15-8-11-2-1-5-16-11;/h3-4,6,11,15H,1-2,5,7-8,13-14H2;1H.
What are the key properties of 4-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diamine;hydrochloride?
4-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diamine;hydrochloride has a molecular weight of 257.76 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diamine;hydrochloride is sourced from PubChem (CID 22328123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).