methyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanium

C12H19N2+ — CID 7064072

IUPACmethyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanium
SMILESC[NH2+]Cc1ccc(N2CCCC2)cc1
InChIInChI=1S/C12H18N2/c1-13-10-11-4-6-12(7-5-11)14-8-2-3-9-14/h4-7,13H,2-3,8-10H2,1H3/p+1
InChIKeyDJSIBXGPJNBMBD-UHFFFAOYSA-O
MW191.30 g/mol
LogP0.98
Rot. Bonds3

About methyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanium

methyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanium (PubChem CID 7064072) has the molecular formula C12H19N2+ and a molecular weight of 191.30 g/mol. Its IUPAC name is methyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanium.

Molecular Properties

Compound Namemethyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanium
PubChem CID7064072
Molecular FormulaC12H19N2+
Molecular Weight191.30 g/mol
Exact Mass191.15
IUPAC Namemethyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanium
SMILESC[NH2+]Cc1ccc(N2CCCC2)cc1
InChIInChI=1S/C12H18N2/c1-13-10-11-4-6-12(7-5-11)14-8-2-3-9-14/h4-7,13H,2-3,8-10H2,1H3/p+1
InChIKeyDJSIBXGPJNBMBD-UHFFFAOYSA-O
XLogP0.98
TPSA19.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 22081058
1-(4-pentylphenyl)pyrrolidine
CID 168512151
N-[(4-piperidin-1-ylphenyl)methyl]propan-2-amine
CID 7060595
(4-pyrrolidin-1-ylphenyl)methylhydrazine
CID 22728051
N-[[4-(azocan-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 63061073
2-(4-pyrrolidin-1-ylphenyl)ethanimine
CID 162741341
4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)butan-1-one
CID 174252989
1-(4-piperidin-1-ylphenyl)butan-2-ol
CID 82160958
N-methyl-4-(4-pyrrolidin-1-ylphenyl)butan-1-amine
CID 112518014
3-[4-(azepan-1-yl)phenyl]propan-1-amine
CID 28806979
N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-1-amine
CID 83007159

Frequently Asked Questions

What is the IUPAC name of methyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanium?
The IUPAC name of methyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanium (CID 7064072) is methyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanium.
What is the SMILES notation for methyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanium?
The canonical SMILES for methyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanium is C[NH2+]Cc1ccc(N2CCCC2)cc1.
What is the InChIKey of methyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanium?
The InChIKey is DJSIBXGPJNBMBD-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18N2/c1-13-10-11-4-6-12(7-5-11)14-8-2-3-9-14/h4-7,13H,2-3,8-10H2,1H3/p+1.
What are the key properties of methyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanium?
methyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanium has a molecular weight of 191.30 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanium is sourced from PubChem (CID 7064072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).