2-[4-(4-amino-3-methylphenyl)-1-methyl-1,4-diazepan-1-ium-1-yl]ethanol

C15H26N3O+ — CID 23064332

IUPAC2-[4-(4-amino-3-methylphenyl)-1-methyl-1,4-diazepan-1-ium-1-yl]ethanol
SMILESCc1cc(N2CCC[N+](C)(CCO)CC2)ccc1N
InChIInChI=1S/C15H26N3O/c1-13-12-14(4-5-15(13)16)17-6-3-8-18(2,9-7-17)10-11-19/h4-5,12,19H,3,6-11,16H2,1-2H3/q+1
InChIKeyVTNBZDYXWOQNFK-UHFFFAOYSA-N
MW264.39 g/mol
LogP1.23
Rot. Bonds3

About 2-[4-(4-amino-3-methylphenyl)-1-methyl-1,4-diazepan-1-ium-1-yl]ethanol

2-[4-(4-amino-3-methylphenyl)-1-methyl-1,4-diazepan-1-ium-1-yl]ethanol (PubChem CID 23064332) has the molecular formula C15H26N3O+ and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-[4-(4-amino-3-methylphenyl)-1-methyl-1,4-diazepan-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(4-amino-3-methylphenyl)-1-methyl-1,4-diazepan-1-ium-1-yl]ethanol
PubChem CID23064332
Molecular FormulaC15H26N3O+
Molecular Weight264.39 g/mol
Exact Mass264.21
IUPAC Name2-[4-(4-amino-3-methylphenyl)-1-methyl-1,4-diazepan-1-ium-1-yl]ethanol
SMILESCc1cc(N2CCC[N+](C)(CCO)CC2)ccc1N
InChIInChI=1S/C15H26N3O/c1-13-12-14(4-5-15(13)16)17-6-3-8-18(2,9-7-17)10-11-19/h4-5,12,19H,3,6-11,16H2,1-2H3/q+1
InChIKeyVTNBZDYXWOQNFK-UHFFFAOYSA-N
XLogP1.23
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-3-methylphenyl)-1-methyl-1,4-diazepan-1-ium-1-yl]ethanol?
The IUPAC name of 2-[4-(4-amino-3-methylphenyl)-1-methyl-1,4-diazepan-1-ium-1-yl]ethanol (CID 23064332) is 2-[4-(4-amino-3-methylphenyl)-1-methyl-1,4-diazepan-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[4-(4-amino-3-methylphenyl)-1-methyl-1,4-diazepan-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[4-(4-amino-3-methylphenyl)-1-methyl-1,4-diazepan-1-ium-1-yl]ethanol is Cc1cc(N2CCC[N+](C)(CCO)CC2)ccc1N.
What is the InChIKey of 2-[4-(4-amino-3-methylphenyl)-1-methyl-1,4-diazepan-1-ium-1-yl]ethanol?
The InChIKey is VTNBZDYXWOQNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N3O/c1-13-12-14(4-5-15(13)16)17-6-3-8-18(2,9-7-17)10-11-19/h4-5,12,19H,3,6-11,16H2,1-2H3/q+1.
What are the key properties of 2-[4-(4-amino-3-methylphenyl)-1-methyl-1,4-diazepan-1-ium-1-yl]ethanol?
2-[4-(4-amino-3-methylphenyl)-1-methyl-1,4-diazepan-1-ium-1-yl]ethanol has a molecular weight of 264.39 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-3-methylphenyl)-1-methyl-1,4-diazepan-1-ium-1-yl]ethanol is sourced from PubChem (CID 23064332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).