[3-[4-(4-amino-3-methylphenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-trimethylazanium chloride

C18H33ClN4O — CID 159580952

IUPAC[3-[4-(4-amino-3-methylphenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-trimethylazanium chloride
SMILESCc1cc(N2CCCN(CC(O)C[N+](C)(C)C)CC2)ccc1N.[Cl-]
InChIInChI=1S/C18H33N4O.ClH/c1-15-12-16(6-7-18(15)19)21-9-5-8-20(10-11-21)13-17(23)14-22(2,3)4;/h6-7,12,17,23H,5,8-11,13-14,19H2,1-4H3;1H/q+1;/p-1
InChIKeyMIZVNIFCKZFFNN-UHFFFAOYSA-M
MW356.94 g/mol
LogP-1.84
Rot. Bonds5

About [3-[4-(4-amino-3-methylphenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-trimethylazanium chloride

[3-[4-(4-amino-3-methylphenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-trimethylazanium chloride (PubChem CID 159580952) has the molecular formula C18H33ClN4O and a molecular weight of 356.94 g/mol. Its IUPAC name is [3-[4-(4-amino-3-methylphenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[3-[4-(4-amino-3-methylphenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-trimethylazanium chloride
PubChem CID159580952
Molecular FormulaC18H33ClN4O
Molecular Weight356.94 g/mol
Exact Mass356.23
IUPAC Name[3-[4-(4-amino-3-methylphenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-trimethylazanium chloride
SMILESCc1cc(N2CCCN(CC(O)C[N+](C)(C)C)CC2)ccc1N.[Cl-]
InChIInChI=1S/C18H33N4O.ClH/c1-15-12-16(6-7-18(15)19)21-9-5-8-20(10-11-21)13-17(23)14-22(2,3)4;/h6-7,12,17,23H,5,8-11,13-14,19H2,1-4H3;1H/q+1;/p-1
InChIKeyMIZVNIFCKZFFNN-UHFFFAOYSA-M
XLogP-1.84
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.94
LogP ≤ 5-1.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze [3-[4-(4-amino-3-methylphenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-trimethylazanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-pyrrolidin-1-ylaniline;dihydrochloride
CID 47002820
2-[4-(3-amino-4-methylphenyl)-1,4-diazepan-1-yl]ethanol
CID 107213976
(2R)-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-2-ol
CID 94183925
1-(4-amino-3-methylphenyl)azepan-4-ol
CID 23103827
4-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)-2-methylaniline chloride
CID 69431612
(2S)-1-(3,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-2-ol
CID 97003615
4-[4-(4-amino-3-methylphenyl)-1,4,7-triazonan-1-yl]-2-methylaniline
CID 23103839
4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylaniline
CID 43436332
1-(4-amino-3-methylphenyl)piperidin-3-ol
CID 43502899
1-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol
CID 112624191
1-[4-(4-aminophenyl)piperazin-1-yl]-3-fluoropropan-2-ol
CID 67169964
3-[4-(4-methylphenyl)piperazin-1-yl]propane-1,2-diol
CID 71329061

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-amino-3-methylphenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-trimethylazanium chloride?
The IUPAC name of [3-[4-(4-amino-3-methylphenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-trimethylazanium chloride (CID 159580952) is [3-[4-(4-amino-3-methylphenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-trimethylazanium chloride.
What is the SMILES notation for [3-[4-(4-amino-3-methylphenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-trimethylazanium chloride?
The canonical SMILES for [3-[4-(4-amino-3-methylphenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-trimethylazanium chloride is Cc1cc(N2CCCN(CC(O)C[N+](C)(C)C)CC2)ccc1N.[Cl-].
What is the InChIKey of [3-[4-(4-amino-3-methylphenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-trimethylazanium chloride?
The InChIKey is MIZVNIFCKZFFNN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H33N4O.ClH/c1-15-12-16(6-7-18(15)19)21-9-5-8-20(10-11-21)13-17(23)14-22(2,3)4;/h6-7,12,17,23H,5,8-11,13-14,19H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [3-[4-(4-amino-3-methylphenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-trimethylazanium chloride?
[3-[4-(4-amino-3-methylphenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-trimethylazanium chloride has a molecular weight of 356.94 g/mol, XLogP of -1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-amino-3-methylphenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-trimethylazanium chloride is sourced from PubChem (CID 159580952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).