(2-benzyl-2-bicyclo[2.2.1]heptanyl)-(2-chloroethyl)azanium chloride

C16H23Cl2N — CID 110174061

IUPAC(2-benzyl-2-bicyclo[2.2.1]heptanyl)-(2-chloroethyl)azanium chloride
SMILESClCC[NH2+]C1(Cc2ccccc2)CC2CCC1C2.[Cl-]
InChIInChI=1S/C16H22ClN.ClH/c17-8-9-18-16(11-13-4-2-1-3-5-13)12-14-6-7-15(16)10-14;/h1-5,14-15,18H,6-12H2;1H
InChIKeyMMLIPYQERGDOCB-UHFFFAOYSA-N
MW300.27 g/mol
LogP-0.41
Rot. Bonds5

About (2-benzyl-2-bicyclo[2.2.1]heptanyl)-(2-chloroethyl)azanium chloride

(2-benzyl-2-bicyclo[2.2.1]heptanyl)-(2-chloroethyl)azanium chloride (PubChem CID 110174061) has the molecular formula C16H23Cl2N and a molecular weight of 300.27 g/mol. Its IUPAC name is (2-benzyl-2-bicyclo[2.2.1]heptanyl)-(2-chloroethyl)azanium chloride.

Molecular Properties

Compound Name(2-benzyl-2-bicyclo[2.2.1]heptanyl)-(2-chloroethyl)azanium chloride
PubChem CID110174061
Molecular FormulaC16H23Cl2N
Molecular Weight300.27 g/mol
Exact Mass299.12
IUPAC Name(2-benzyl-2-bicyclo[2.2.1]heptanyl)-(2-chloroethyl)azanium chloride
SMILESClCC[NH2+]C1(Cc2ccccc2)CC2CCC1C2.[Cl-]
InChIInChI=1S/C16H22ClN.ClH/c17-8-9-18-16(11-13-4-2-1-3-5-13)12-14-6-7-15(16)10-14;/h1-5,14-15,18H,6-12H2;1H
InChIKeyMMLIPYQERGDOCB-UHFFFAOYSA-N
XLogP-0.41
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 98220074
2-[[(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carbonyl]amino]acetic acid
CID 125134470
(2-benzyl-2-bicyclo[2.2.1]heptanyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 71973265
(1S,4R)-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol
CID 102212474
(1S,2S,4S)-N-(2-amino-2-oxoethyl)-2-benzylbicyclo[2.2.1]heptane-2-carboxamide
CID 98773407
N-[(2-benzyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-amine
CID 63521467
(1R,2S,4R)-2-phenylbicyclo[2.2.1]heptan-2-ol
CID 98544518
N-[(2-benzyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-1-amine
CID 63521463
(1S,2S,4S)-2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98208525
2-benzyl-N-[1-(1,2,4-oxadiazol-3-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 132971237
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-benzyl-2-bicyclo[2.2.1]heptanyl)methanone
CID 120655774
(1S,2R,4S)-2-benzyl-N-[(3R)-2-oxopiperidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 129378328

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-2-bicyclo[2.2.1]heptanyl)-(2-chloroethyl)azanium chloride?
The IUPAC name of (2-benzyl-2-bicyclo[2.2.1]heptanyl)-(2-chloroethyl)azanium chloride (CID 110174061) is (2-benzyl-2-bicyclo[2.2.1]heptanyl)-(2-chloroethyl)azanium chloride.
What is the SMILES notation for (2-benzyl-2-bicyclo[2.2.1]heptanyl)-(2-chloroethyl)azanium chloride?
The canonical SMILES for (2-benzyl-2-bicyclo[2.2.1]heptanyl)-(2-chloroethyl)azanium chloride is ClCC[NH2+]C1(Cc2ccccc2)CC2CCC1C2.[Cl-].
What is the InChIKey of (2-benzyl-2-bicyclo[2.2.1]heptanyl)-(2-chloroethyl)azanium chloride?
The InChIKey is MMLIPYQERGDOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN.ClH/c17-8-9-18-16(11-13-4-2-1-3-5-13)12-14-6-7-15(16)10-14;/h1-5,14-15,18H,6-12H2;1H.
What are the key properties of (2-benzyl-2-bicyclo[2.2.1]heptanyl)-(2-chloroethyl)azanium chloride?
(2-benzyl-2-bicyclo[2.2.1]heptanyl)-(2-chloroethyl)azanium chloride has a molecular weight of 300.27 g/mol, XLogP of -0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-2-bicyclo[2.2.1]heptanyl)-(2-chloroethyl)azanium chloride is sourced from PubChem (CID 110174061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).